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PDB Info pages Status search Chemie search: 2231 results BIRD

BKO

BKO
Name:	1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one
Formula:	C26 H30 N2 O4 S
SMILES:	O[CH]1C[CH](N(C1)C(=O)CCCOc2ccccc2C=Cc3ccccc3)C(=O)N4CCSC4
InChi:	InChI=1S/C26H30N2O4S/c29-22-17-23(26(31)27-14-16-33-19-27)28(18-22)25(30)11-6-15-32-24-10-5-4-9-21(24)13-12-20-7-2-1-3-8-20/h1-5,7-10,12-13,22-23,29H,6,11,14-19H2/b13-12+
Definition date:	2019-02-14
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one

VIA

VIA
Name:	5-{2-ETHOXY-5-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-1-METHYL-3-PROPYL-1H,6H,7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE
Formula:	C22 H30 N6 O4 S
SMILES:	O=S(=O)(N1CCN(C)CC1)c4cc(C2=Nc3c(C(=O)N2)n(nc3CCC)C)c(OCC)cc4
InChi:	InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
Synonyms:	SILDENAFIL
Definition date:	2003-05-07
Last modified:	2020-01-26
Identifier:	5-{2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

K6Q

K6Q
Name:	4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine
Formula:	C16 H20 F N
SMILES:	CC=CN1CCC(CC1)C=Cc2ccc(F)cc2
InChi:	InChI=1S/C16H20FN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h2-8,11,15H,9-10,12-13H2,1H3/b4-3+,11-2+
Definition date:	2019-04-30
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine

K72

K72
Name:	1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine
Formula:	C17 H20 F3 N
SMILES:	CC=CN1CCC(CC1)C=Cc2ccc(cc2)C(F)(F)F
InChi:	InChI=1S/C17H20F3N/c1-2-11-21-12-9-15(10-13-21)4-3-14-5-7-16(8-6-14)17(18,19)20/h2-8,11,15H,9-10,12-13H2,1H3/b4-3+,11-2+
Definition date:	2019-04-30
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine

K8B

K8B
Name:	4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine
Formula:	C19 H29 N
SMILES:	CC=CN1CCC(CC1)CCc2ccc(cc2)C(C)C
InChi:	InChI=1S/C19H29N/c1-4-13-20-14-11-18(12-15-20)6-5-17-7-9-19(10-8-17)16(2)3/h4,7-10,13,16,18H,5-6,11-12,14-15H2,1-3H3/b13-4+
Definition date:	2019-05-02
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine

QLD

QLD
Name:	ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate
Formula:	C30 H32 Cl N9 O5
SMILES:	[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(OCC)=O)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C30H32ClN9O5/c1-3-45-29(42)23-7-5-4-6-22(36-27(41)13-8-18-14-19(31)9-12-26(18)40-17-33-38-39-40)28-32-16-25(37-28)21-11-10-20(15-24(21)35-23)34-30(43)44-2/h8-17,22-23,35H,3-7H2,1-2H3,(H,32,37)(H,34,43)(H,36,41)/b13-8+/t22-,23+/m0/s1
Definition date:	2019-11-15
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecine-2-carboxylate

QLJ

QLJ
Name:	ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate
Formula:	C32 H33 Cl N8 O5
SMILES:	C2(CCCCC(c3cc(c1c(cc(cc1)NC(OC)=O)N2)ccn3)NC(=O)[C@H]=[C@H]c4cc(ccc4n5nnnc5)Cl)C(OCC)=O
InChi:	InChI=1S/C32H33ClN8O5/c1-3-46-31(43)26-7-5-4-6-25(38-30(42)13-8-21-16-22(33)9-12-29(21)41-19-35-39-40-41)28-17-20(14-15-34-28)24-11-10-23(18-27(24)37-26)36-32(44)45-2/h8-19,25-26,37H,3-7H2,1-2H3,(H,36,44)(H,38,42)/b13-8+/t25-,26+/m0/s1
Definition date:	2019-11-15
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	ethyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-15-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-12,8-(metheno)-1,9-benzodiazacyclotetradecine-2-carboxylate

QLM

QLM
Name:	methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
Formula:	C29 H30 Cl N9 O5
SMILES:	[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(=O)OC)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C29H30ClN9O5/c1-43-28(41)22-6-4-3-5-21(35-26(40)12-7-17-13-18(30)8-11-25(17)39-16-32-37-38-39)27-31-15-24(36-27)20-10-9-19(14-23(20)34-22)33-29(42)44-2/h7-16,21-22,34H,3-6H2,1-2H3,(H,31,36)(H,33,42)(H,35,40)/b12-7+/t21-,22+/m0/s1
Definition date:	2019-11-15
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate

QLS

QLS
Name:	methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate
Formula:	C28 H27 Cl F3 N9 O3
SMILES:	[C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(F)(F)F)c4cc(Cl)ccc4n5nnnc5
InChi:	InChI=1S/C28H27ClF3N9O3/c1-44-27(43)35-18-8-9-19-21(13-18)36-24(28(30,31)32)5-3-2-4-20(26-33-14-22(19)38-26)37-25(42)11-6-16-12-17(29)7-10-23(16)41-15-34-39-40-41/h6-15,20,24,36H,2-5H2,1H3,(H,33,38)(H,35,43)(H,37,42)/b11-6+/t20-,24+/m0/s1
Definition date:	2019-11-15
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	methyl [(2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-2-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecin-14-yl]carbamate

FHQ

FHQ
Name:	~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide
Formula:	C10 H9 Br N6 O
SMILES:	Brc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2
InChi:	InChI=1S/C10H9BrN6O/c11-8-3-1-7(2-4-8)6-12-15-10(18)5-9-13-16-17-14-9/h1-4,6H,5H2,(H,15,18)(H,13,14,16,17)/b12-6+
Definition date:	2018-07-10
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	~{N}-[(~{E})-(4-bromophenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide

FJ8

FJ8
Name:	~{N}-[(~{E})-(4-methylphenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide
Formula:	C11 H12 N6 O
SMILES:	Cc1ccc(cc1)C=NNC(=O)Cc2n[nH]nn2
InChi:	InChI=1S/C11H12N6O/c1-8-2-4-9(5-3-8)7-12-15-11(18)6-10-13-16-17-14-10/h2-5,7H,6H2,1H3,(H,15,18)(H,13,14,16,17)/b12-7+
Definition date:	2018-07-10
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	~{N}-[(~{E})-(4-methylphenyl)methylideneamino]-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanamide

HY5

HY5
Name:	FC-NCPC
Formula:	C36 H57 N O10
SMILES:	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CNC(=O)C5CC5
InChi:	InChI=1S/C36H57NO10/c1-8-35(4,5)45-17-25-29(40)30(41)31(42)34(46-25)47-32-27-23(18(2)15-37-33(43)20-9-10-20)13-26(38)36(27,6)14-24-21(16-44-7)11-12-22(24)19(3)28(32)39/h8,14,18-22,25-26,28-32,34,38-42H,1,9-13,15-17H2,2-7H3,(H,37,43)/b24-14-/t18-,19-,21-,22+,25-,26+,28-,29-,30+,31-,32-,34-,36+/m1/s1
Definition date:	2019-01-02
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]cyclopropanecarboxamide

BG9

BG9
Name:	(2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)
Formula:	C12 H10 O4
SMILES:	c1ccc(c(c1)[C@H]=[C@H]C(O)=O)C=[C@H]C(O)=O
InChi:	InChI=1S/C12H10O4/c13-11(14)7-5-9-3-1-2-4-10(9)6-8-12(15)16/h1-8H,(H,13,14)(H,15,16)/b7-5+,8-6+
Definition date:	2019-01-31
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(2E,2'E)-3,3'-(1,2-phenylene)di(prop-2-enoic acid)

E4O

E4O
Name:	(2S,3R)-2-azanyl-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide
Formula:	C16 H18 Cl2 N4 O3
SMILES:	C[CH](O)[CH](N)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O
InChi:	InChI=1S/C16H18Cl2N4O3/c1-9(23)14(19)15(24)20-4-2-3-5-22-8-21-13-7-12(18)11(17)6-10(13)16(22)25/h2-3,6-9,14,23H,4-5,19H2,1H3,(H,20,24)/b3-2+/t9-,14+/m1/s1
Definition date:	2019-10-10
Last modified:	2020-01-10
Release date:	2020-01-15
Identifier:	(2~{S},3~{R})-2-azanyl-~{N}-[(~{E})-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-3-oxidanyl-butanamide

EGE

EGE
Name:	4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid
Formula:	C18 H15 N5 O5 S
SMILES:	Nc1cc(O)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3ccccn3)C(O)=O
InChi:	InChI=1S/C18H15N5O5S/c19-14-10-16(24)13(18(25)26)9-15(14)22-21-11-4-6-12(7-5-11)29(27,28)23-17-3-1-2-8-20-17/h1-10,24H,19H2,(H,20,23)(H,25,26)/b22-21+
Definition date:	2018-03-18
Last modified:	2020-01-03
Release date:	2020-01-08
Identifier:	4-azanyl-2-oxidanyl-5-[(~{E})-[4-(pyridin-2-ylsulfamoyl)phenyl]diazenyl]benzoic acid

NU8

NU8
Name:	2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
Formula:	C20 H15 F3 N4 O5 S
SMILES:	COc1cc(cnc1OC)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
InChi:	InChI=1S/C20H15F3N4O5S/c1-31-16-8-12(9-25-19(16)32-2)27-20(28)26(10-13-14(22)6-11(21)7-15(13)23)18-17(33(27,29)30)4-3-5-24-18/h3-9H,10H2,1-2H3
Definition date:	2019-12-13
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-(5,6-dimethoxypyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one

NVH

NVH
Name:	2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one
Formula:	C19 H13 F3 N4 O5 S2
SMILES:	C[S](=O)(=O)c1cncc(c1)N2C(=O)N(Cc3c(F)cc(F)cc3F)c4ncccc4[S]2(=O)=O
InChi:	InChI=1S/C19H13F3N4O5S2/c1-32(28,29)13-7-12(8-23-9-13)26-19(27)25(10-14-15(21)5-11(20)6-16(14)22)18-17(33(26,30)31)3-2-4-24-18/h2-9H,10H2,1H3
Definition date:	2019-12-16
Last modified:	2019-12-27
Release date:	2020-01-01
Identifier:	2-(5-methylsulfonylpyridin-3-yl)-1,1-bis(oxidanylidene)-4-[[2,4,6-tris(fluoranyl)phenyl]methyl]pyrido[2,3-e][1,2,4]thiadiazin-3-one

L3E

L3E
Name:	4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid
Formula:	C22 H13 Cl F3 N3 O3
SMILES:	OC(=O)c1ccc(cc1)N=Cc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]cc4
InChi:	InChI=1S/C22H13ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-11,27H,(H,30,31)/b28-11+
Definition date:	2019-07-17
Last modified:	2019-12-20
Release date:	2019-12-25
Identifier:	4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid

NQ1

NQ1
Name:	10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
Formula:	C20 H15 F N2 O
SMILES:	c32C(N(c1cc(F)ccc1Nc2cccc3)Cc4ccccc4)=O
InChi:	InChI=1S/C20H15FN2O/c21-15-10-11-18-19(12-15)23(13-14-6-2-1-3-7-14)20(24)16-8-4-5-9-17(16)22-18/h1-12,22H,13H2
Definition date:	2019-05-23
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

O57

O57
Name:	10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
Formula:	C20 H15 F N2 O
SMILES:	c1ccc(cc1)CN4C(c2cc(ccc2Nc3ccccc34)F)=O
InChi:	InChI=1S/C20H15FN2O/c21-15-10-11-17-16(12-15)20(24)23(13-14-6-2-1-3-7-14)19-9-5-4-8-18(19)22-17/h1-12,22H,13H2
Definition date:	2019-06-11
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

J5J

J5J
Name:	N-[(E)-(3-methylphenyl)methylidene]acetamide
Formula:	C10 H11 N O
SMILES:	CC(=O)N=[C@H]c1cc(ccc1)C
InChi:	InChI=1S/C10H11NO/c1-8-4-3-5-10(6-8)7-11-9(2)12/h3-7H,1-2H3/b11-7+
Definition date:	2018-08-13
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	N-[(E)-(3-methylphenyl)methylidene]acetamide

J5S

J5S
Name:	N-[(E)-(4-methylphenyl)methylidene]acetamide
Formula:	C10 H11 N O
SMILES:	c1c(C=NC(=O)C)ccc(c1)C
InChi:	InChI=1S/C10H11NO/c1-8-3-5-10(6-4-8)7-11-9(2)12/h3-7H,1-2H3/b11-7+
Definition date:	2018-08-13
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	N-[(E)-(4-methylphenyl)methylidene]acetamide

GK7

GK7
Name:	methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)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]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Formula:	C40 H55 N7 O10 S
SMILES:	c6(OC1CC2C(=O)NC3(C(C=CCCCCCC(C(N2C1)=O)NC(=O)C(NC(OC)=O)C(C)(C)C)C3)C(NS(C4(CC4)C)(=O)=O)=O)nc5cc(OC)ccc5nc6C
InChi:	InChI=1S/C40H55N7O10S/c1-23-34(43-29-19-25(55-6)15-16-27(29)41-23)57-26-20-30-32(48)45-40(36(51)46-58(53,54)39(5)17-18-39)21-24(40)13-11-9-8-10-12-14-28(35(50)47(30)22-26)42-33(49)31(38(2,3)4)44-37(52)56-7/h11,13,15-16,19,24,26,28,30-31H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,49)(H,44,52)(H,45,48)(H,46,51)/b13-11-/t24-,26-,28+,30+,31-,40-/m1/s1
Definition date:	2018-05-24
Last modified:	2019-12-11
Release date:	2019-07-31
Identifier:	methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)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]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate

T3D

T3D
Name:	(~{E})-6-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxidanylidene-hex-3-enoic acid
Formula:	C27 H42 N7 O19 P3 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)CC=CCC(O)=O
InChi:	InChI=1S/C27H42N7O19P3S/c1-27(2,22(40)25(41)30-8-7-16(35)29-9-10-57-18(38)6-4-3-5-17(36)37)12-50-56(47,48)53-55(45,46)49-11-15-21(52-54(42,43)44)20(39)26(51-15)34-14-33-19-23(28)31-13-32-24(19)34/h3-4,13-15,20-22,26,39-40H,5-12H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,45,46)(H,47,48)(H2,28,31,32)(H2,42,43,44)/b4-3+/t15-,20-,21-,22+,26-/m1/s1
Definition date:	2019-08-19
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	(~{E})-6-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxidanylidene-hex-3-enoic acid

XC3

XC3
Name:	[(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium
Formula:	C11 H21 B N3 O6
SMILES:	C[CH](N)C(=O)N1C[CH](CC=C[B+](O)(O)O)[C](N)(C1)C(O)=O
InChi:	InChI=1S/C11H21BN3O6/c1-7(13)9(16)15-5-8(3-2-4-12(19,20)21)11(14,6-15)10(17)18/h2,4,7-8,19-21H,3,5-6,13-14H2,1H3,(H,17,18)/q+1/b4-2+/t7-,8-,11-/m0/s1
Definition date:	2018-12-19
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	[(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium

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