Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 2253 results BIRD

6I3

6I3
Name:	2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide
Formula:	C20 H22 N4 O4 S
SMILES:	COc1ccc(C=NNC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC
InChi:	InChI=1S/C20H22N4O4S/c1-24-15-8-6-5-7-14(15)22-20(24)29-12-17(25)23-21-11-13-9-10-16(26-2)19(28-4)18(13)27-3/h5-11H,12H2,1-4H3,(H,23,25)/b21-11+
Definition date:	2022-02-15
Last modified:	2022-09-02
Release date:	2022-09-07
Identifier:	2-(1-methylbenzimidazol-2-yl)sulfanyl-~{N}-[(~{E})-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide

ZJP

ZJP
Name:	cyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C38 H50 N6 O9 S
SMILES:	CC1(CC1)S(=O)(=O)NC(=O)C12NC(=O)C3CC(Oc4nc5cc(OC)ccc5nc4C)CN3C(=O)C(NC(=O)OC3CCCC3)CCCCCC=CC2C1
InChi:	InChI=1S/C38H50N6O9S/c1-23-33(40-30-19-26(51-3)15-16-28(30)39-23)52-27-20-31-32(45)42-38(35(47)43-54(49,50)37(2)17-18-37)21-24(38)11-7-5-4-6-8-14-29(34(46)44(31)22-27)41-36(48)53-25-12-9-10-13-25/h7,11,15-16,19,24-25,27,29,31H,4-6,8-10,12-14,17-18,20-22H2,1-3H3,(H,41,48)(H,42,45)(H,43,47)/b11-7-/t24-,27-,29+,31+,38-/m1/s1
Definition date:	2021-04-30
Last modified:	2022-08-26
Release date:	2022-08-31
Identifier:	cyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate

T56

T56
Name:	(E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide
Formula:	C15 H11 N O3
SMILES:	ONC(=O)C=Cc1cccc2c1oc3ccccc23
InChi:	InChI=1S/C15H11NO3/c17-14(16-18)9-8-10-4-3-6-12-11-5-1-2-7-13(11)19-15(10)12/h1-9,18H,(H,16,17)/b9-8+
Definition date:	2021-10-26
Last modified:	2022-08-22
Release date:	2021-12-15
Identifier:	(~{E})-3-dibenzofuran-4-yl-~{N}-oxidanyl-prop-2-enamide

82W

82W
Name:	[(1~{S},3~{R},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},13~{S},16~{S},17~{R},18~{E})-13-methoxy-5,17,19-trimethyl-6-oxidanyl-16-[(1~{R})-1-oxidanylethyl]-14-oxidanylidene-2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,18-dien-4-yl] 1~{H}-pyrrole-2-carboxylate
Formula:	C28 H37 N O8
SMILES:	CO[CH]1C[CH]2C=C[CH]3[CH]4O[C]2([CH]3[CH](O)[CH](C)[CH]4OC(=O)c5[nH]ccc5)C(=C[CH](C)[CH](OC1=O)[CH](C)O)C
InChi:	InChI=1S/C28H37NO8/c1-13-11-14(2)28-17(12-20(34-5)27(33)35-23(13)16(4)30)8-9-18-21(28)22(31)15(3)24(25(18)37-28)36-26(32)19-7-6-10-29-19/h6-11,13,15-18,20-25,29-31H,12H2,1-5H3/b14-11+/t13-,15-,16-,17-,18-,20+,21+,22-,23+,24-,25-,28+/m1/s1
Definition date:	2021-09-29
Last modified:	2022-08-22
Release date:	2022-02-23
Identifier:	[(1~{S},3~{R},4~{R},5~{R},6~{R},7~{S},8~{R},11~{S},13~{S},16~{S},17~{R},18~{E})-13-methoxy-5,17,19-trimethyl-6-oxidanyl-16-[(1~{R})-1-oxidanylethyl]-14-oxidanylidene-2,15-dioxatetracyclo[9.8.0.0^{1,7}.0^{3,8}]nonadeca-9,18-dien-4-yl] 1~{H}-pyrrole-2-carboxylate

L8Z

L8Z
Name:	(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(~{E},3~{R})-3-dodecanoyloxytetradec-5-enoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(~{E},3~{R})-3-oxidanyltetradec-11-enoyl]amino]-4-[(~{E},3~{R})-3-oxidanyltetradec-5-enoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(~{E},3~{R})-3-tetradecanoyloxytetradec-7-enoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
Formula:	C102 H182 N2 O32 P2
SMILES:	CCCCCCCCCCCCCC(=O)O[CH](CCCC=CCCCCCC)CC(=O)O[CH]1[CH](NC(=O)C[CH](CC=CCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](OC[CH]2O[CH](O[P](O)(O)=O)[CH](NC(=O)C[CH](O)CCCCCCCC=CCC)[CH](OC(=O)C[CH](O)CC=CCCCCCCCC)[CH]2O)O[CH](CO[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH]1O[P](O)(O)=O
InChi:	InChI=1S/C102H182N2O32P2/c1-7-13-19-25-31-37-38-44-50-56-62-68-88(113)129-80(66-60-54-48-42-35-29-23-17-11-5)72-90(115)133-98-92(104-86(111)71-79(65-59-53-47-41-34-28-22-16-10-4)128-87(112)67-61-55-49-43-36-30-24-18-12-6)99(131-84(96(98)135-137(120,121)122)76-127-102(101(118)119)73-81(108)93(116)95(134-102)82(109)74-105)126-75-83-94(117)97(132-89(114)70-78(107)64-58-52-46-40-33-27-21-15-9-3)91(100(130-83)136-138(123,124)125)103-85(110)69-77(106)63-57-51-45-39-32-26-20-14-8-2/h14,20,42,48,52-53,58-59,77-84,91-100,105-109,116-117H,7-13,15-19,21-41,43-47,49-51,54-57,60-76H2,1-6H3,(H,103,110)(H,104,111)(H,118,119)(H2,120,121,122)(H2,123,124,125)/b20-14+,48-42+,58-52+,59-53+/t77-,78-,79-,80-,81-,82-,83-,84-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,102-/m1/s1
Definition date:	2022-06-21
Last modified:	2022-08-22
Release date:	2022-07-27
Identifier:	(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(~{E},3~{R})-3-dodecanoyloxytetradec-5-enoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(~{E},3~{R})-3-oxidanyltetradec-11-enoyl]amino]-4-[(~{E},3~{R})-3-oxidanyltetradec-5-enoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(~{E},3~{R})-3-tetradecanoyloxytetradec-7-enoyl]oxy-oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid

85U

85U
Name:	methyl 6-[4-[[~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
Formula:	C30 H36 N10 O7
SMILES:	COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC=C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
InChi:	InChI=1S/C30H36N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h4-7,11-15,21,23-24,27,41-43H,2-3,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/b5-4+/t21-,23-,24-,27-/m1/s1
Definition date:	2021-10-04
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	methyl 6-[4-[[~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

A6Q

A6Q
Name:	N-(3,4-dihydroxybenzylidene)-thiosemicarbazone
Formula:	C10 H13 N3 O2 S
SMILES:	CCNC(=S)NN=Cc1ccc(O)c(O)c1
InChi:	InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
Synonyms:	1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea

A7L

A7L
Name:	N-(2,5-dihydroxybenzylidene)-thiosemicarbazone
Formula:	C10 H13 N3 O2 S
SMILES:	CCNC(=S)NN=Cc1cc(O)ccc1O
InChi:	InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-5-8(14)3-4-9(7)15/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
Synonyms:	1-[(E)-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea

A3X

A3X
Name:	N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone
Formula:	C10 H13 N3 O2 S
SMILES:	COc1cc(ccc1O)C(C)=NNC(N)=S
InChi:	InChI=1S/C10H13N3O2S/c1-6(12-13-10(11)16)7-3-4-8(14)9(5-7)15-2/h3-5,14H,1-2H3,(H3,11,13,16)/b12-6+
Synonyms:	1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea

A4O

A4O
Name:	N-(2,4-dihydroxybenzylidene)-thiosemicarbazone
Formula:	C8 H9 N3 O2 S
SMILES:	NC(=S)NN=Cc1ccc(O)cc1O
InChi:	InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)3-7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4+
Synonyms:	1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea

A5I

A5I
Name:	N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
Formula:	C10 H13 N3 O3 S
SMILES:	COc1cc(C=NNC(N)=S)cc(OC)c1O
InChi:	InChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+
Synonyms:	1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea

BOI

BOI
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Formula:	C18 H24 Cl N3 O11 P2
SMILES:	CN1C(=O)N(C=CC1=NOCc2ccc(Cl)cc2)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C18H24ClN3O11P2/c1-21-14(20-31-8-11-2-4-12(19)5-3-11)6-7-22(18(21)25)17-16(24)15(23)13(33-17)9-32-35(29,30)10-34(26,27)28/h2-7,13,15-17,23-24H,8-10H2,1H3,(H,29,30)(H2,26,27,28)/b20-14+/t13-,15-,16-,17-/m1/s1
Definition date:	2021-12-08
Last modified:	2022-08-22
Release date:	2022-02-16
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-chlorophenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

BW0

BW0
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Formula:	C20 H27 N3 O13 P2
SMILES:	COC(=O)c1ccc(CON=C2C=CN([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)C(=O)N2C)cc1
InChi:	InChI=1S/C20H27N3O13P2/c1-22-15(21-34-9-12-3-5-13(6-4-12)19(26)33-2)7-8-23(20(22)27)18-17(25)16(24)14(36-18)10-35-38(31,32)11-37(28,29)30/h3-8,14,16-18,24-25H,9-11H2,1-2H3,(H,31,32)(H2,28,29,30)/b21-15+/t14-,16-,17-,18-/m1/s1
Definition date:	2021-12-09
Last modified:	2022-08-22
Release date:	2022-02-16
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

DZI

DZI
Name:	3,4,5-tris(oxidanyl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide
Formula:	C12 H11 N3 O4
SMILES:	Oc1cc(cc(O)c1O)C(=O)NN=Cc2[nH]ccc2
InChi:	InChI=1S/C12H11N3O4/c16-9-4-7(5-10(17)11(9)18)12(19)15-14-6-8-2-1-3-13-8/h1-6,13,16-18H,(H,15,19)/b14-6+
Synonyms:	N-(2-pyrrolidyl)-3,4,5-trihydroxybenzoylhydrazone
Definition date:	2021-12-20
Last modified:	2022-08-22
Release date:	2022-03-23
Identifier:	3,4,5-tris(oxidanyl)-~{N}-[(~{E})-1~{H}-pyrrol-2-ylmethylideneamino]benzamide

8TF

8TF
Name:	2,4-bis[(E)-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione
Formula:	C30 H34 N2 O2
SMILES:	CCN1c2ccccc2C(C)(C)C1=C[CH]3C(=O)[CH](C=C4N(CC)c5ccccc5C4(C)C)C3=O
InChi:	InChI=1S/C30H34N2O2/c1-7-31-23-15-11-9-13-21(23)29(3,4)25(31)17-19-27(33)20(28(19)34)18-26-30(5,6)22-14-10-12-16-24(22)32(26)8-2/h9-20H,7-8H2,1-6H3/b25-17+,26-18+/t19-,20-
Synonyms:	Dye with squaraine-scaffold
Definition date:	2021-10-29
Last modified:	2022-08-22
Release date:	2022-06-01
Identifier:	2,4-bis[(~{E})-(1-ethyl-3,3-dimethyl-indol-2-ylidene)methyl]cyclobutane-1,3-dione

I0F

I0F
Name:	2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide
Formula:	C18 H23 N3 O6
SMILES:	CN(C)c1ccc(cc1)C=C(C#N)C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
InChi:	InChI=1S/C18H23N3O6/c1-21(2)12-5-3-10(4-6-12)7-11(8-19)17(26)20-18-16(25)15(24)14(23)13(9-22)27-18/h3-7,13-16,18,22-25H,9H2,1-2H3,(H,20,26)/b11-7+/t13-,14-,15+,16-,18-/m1/s1
Definition date:	2022-02-08
Last modified:	2022-08-22
Release date:	2022-03-02
Identifier:	(~{E})-2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]prop-2-enamide

I1X

I1X
Name:	4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide
Formula:	C19 H23 N4 O4
SMILES:	Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2C=NO
InChi:	InChI=1S/C19H22N4O4/c1-15-8-9-16(13-18(15)23(26)27)19(24)20-10-4-2-5-11-22-12-6-3-7-17(22)14-21-25/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,20,24)/p+1
Definition date:	2022-02-08
Last modified:	2022-08-22
Release date:	2022-04-27
Identifier:	~{N}-[5-[2-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]-4-methyl-3-nitro-benzamide

I62

I62
Name:	~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide
Formula:	C15 H22 N3 O3
SMILES:	CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+](O)=O
InChi:	InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H-,16,19,20,21)/p+1/b10-6+
Definition date:	2022-02-12
Last modified:	2022-08-22
Release date:	2022-04-27
Identifier:	[5-[[(~{E})-3-(diethylamino)prop-2-enyl]carbamoyl]-2-methyl-phenyl]-oxidanyl-oxidanylidene-azanium

I3Q

I3Q
Name:	(4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C34 H45 N7 O8
SMILES:	NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChi:	InChI=1S/C34H45N7O8/c35-12-17-48-18-14-37-33(46)27-11-13-36-29(42)9-10-31(44)41-15-3-7-25(22-41)32(45)40-28(20-26-8-4-16-49-26)34(47)38-21-24-6-2-1-5-23(24)19-30(43)39-27/h1-2,4-6,8-10,16,25,27-28H,3,7,11-15,17-22,35H2,(H,36,42)(H,37,46)(H,38,47)(H,39,43)(H,40,45)/b10-9+/t25-,27+,28+/m1/s1
Synonyms:	Macrocyclic Inhibitor JOMBt
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7R,11S,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

I3X

I3X
Name:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C49 H57 N7 O7
SMILES:	NCCOCCNC(=O)C1NC(=O)Cc2ccccc2CNC(=O)C(Cc2ccc(cc2)c2ccccc2)NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCC1)Cc1ccccc1
InChi:	InChI=1S/C49H57N7O7/c50-24-28-63-29-26-52-46(60)41-22-25-51-43(57)20-21-45(59)56-27-9-23-49(34-56,32-36-10-3-1-4-11-36)48(62)55-42(30-35-16-18-38(19-17-35)37-12-5-2-6-13-37)47(61)53-33-40-15-8-7-14-39(40)31-44(58)54-41/h1-8,10-21,41-42H,9,22-34,50H2,(H,51,57)(H,52,60)(H,53,61)(H,54,58)(H,55,62)/b21-20+/t41-,42-,49-/m0/s1
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[([1,1'-biphenyl]-4-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

I44

I44
Name:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C50 H57 N7 O8
SMILES:	O=C(c1ccccc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:	InChI=1S/C50H57N7O8/c51-24-28-65-29-26-53-47(62)41-22-25-52-43(58)20-21-45(60)57-27-9-23-50(34-57,32-36-10-3-1-4-11-36)49(64)56-42(48(63)54-33-40-15-8-7-14-39(40)31-44(59)55-41)30-35-16-18-38(19-17-35)46(61)37-12-5-2-6-13-37/h1-8,10-21,41-42H,9,22-34,51H2,(H,52,58)(H,53,62)(H,54,63)(H,55,59)(H,56,64)/b21-20+/t41-,42-,50-/m0/s1
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-4-[(4-benzoylphenyl)methyl]-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

I4F

I4F
Name:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
Formula:	C41 H51 N7 O8
SMILES:	NCCOCCNC(=O)C1CCNC(=O)C=CC(=O)N2CCCC(Cc3ccccc3)(C2)C(=O)NC(Cc2ccco2)C(=O)NCc2ccccc2CC(=O)N1
InChi:	InChI=1S/C41H51N7O8/c42-17-22-55-23-19-44-38(52)33-15-18-43-35(49)13-14-37(51)48-20-7-16-41(28-48,26-29-8-2-1-3-9-29)40(54)47-34(25-32-12-6-21-56-32)39(53)45-27-31-11-5-4-10-30(31)24-36(50)46-33/h1-6,8-14,21,33-34H,7,15-20,22-28,42H2,(H,43,49)(H,44,52)(H,45,53)(H,46,50)(H,47,54)/b14-13+/t33-,34-,41-/m0/s1
Definition date:	2022-01-10
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(furan-2-yl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide

I4R

I4R
Name:	3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid
Formula:	C54 H63 N7 O11
SMILES:	O=C(O)CC(CC(=O)O)c1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:	InChI=1S/C54H63N7O11/c55-23-27-72-28-25-57-51(69)44-21-24-56-46(62)19-20-48(64)61-26-6-22-54(35-61,33-37-7-2-1-3-8-37)53(71)60-45(52(70)58-34-42-10-5-4-9-41(42)30-47(63)59-44)29-36-11-13-38(14-12-36)39-15-17-40(18-16-39)43(31-49(65)66)32-50(67)68/h1-5,7-20,43-45H,6,21-35,55H2,(H,56,62)(H,57,69)(H,58,70)(H,59,63)(H,60,71)(H,65,66)(H,67,68)/b20-19+/t44-,45-,54-/m0/s1
Definition date:	2022-01-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)pentanedioic acid

I4V

I4V
Name:	[(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid
Formula:	C53 H61 N7 O11
SMILES:	O=C(O)C(Cc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1)C(=O)O
InChi:	InChI=1S/C53H61N7O11/c54-23-27-71-28-25-56-48(64)43-21-24-55-45(61)19-20-47(63)60-26-6-22-53(34-60,32-37-7-2-1-3-8-37)52(70)59-44(49(65)57-33-41-10-5-4-9-40(41)31-46(62)58-43)30-36-13-17-39(18-14-36)38-15-11-35(12-16-38)29-42(50(66)67)51(68)69/h1-5,7-20,42-44H,6,21-34,54H2,(H,55,61)(H,56,64)(H,57,65)(H,58,62)(H,59,70)(H,66,67)(H,68,69)/b20-19+/t43-,44-,53-/m0/s1
Definition date:	2022-01-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	[(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)methyl]propanedioic acid

I4Z

I4Z
Name:	3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid
Formula:	C52 H57 N7 O9
SMILES:	O=C(O)C#Cc1ccc(cc1)c1ccc(cc1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
InChi:	InChI=1S/C52H57N7O9/c53-25-29-68-30-27-55-49(65)43-23-26-54-45(60)20-21-47(62)59-28-6-24-52(35-59,33-38-7-2-1-3-8-38)51(67)58-44(50(66)56-34-42-10-5-4-9-41(42)32-46(61)57-43)31-37-13-18-40(19-14-37)39-16-11-36(12-17-39)15-22-48(63)64/h1-5,7-14,16-21,43-44H,6,23-35,53H2,(H,54,60)(H,55,65)(H,56,66)(H,57,61)(H,58,67)(H,63,64)/b21-20+/t43-,44-,52-/m0/s1
Definition date:	2022-01-11
Last modified:	2022-08-19
Release date:	2022-08-24
Identifier:	3-(4'-{[(4S,7S,11R,13E,19S)-19-{[2-(2-aminoethoxy)ethyl]carbamoyl}-7-benzyl-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosin-4-yl]methyl}[1,1'-biphenyl]-4-yl)prop-2-ynoic acid

<17 18 19 20 21 22 232425 26 27 28 29 30 31 32 >

225946

PDB entries from 2024-10-09

PDB statistics

PDBj update info

Contact PDBj

numon