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YBV

YBV
Name:	5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one
Formula:	C8 H11 Cl N4 O
SMILES:	CN1N=CC(=C(Cl)C1=O)NC2CNC2
InChi:	InChI=1S/C8H11ClN4O/c1-13-8(14)7(9)6(4-11-13)12-5-2-10-3-5/h4-5,10,12H,2-3H2,1H3
Definition date:	2021-02-17
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	5-(azetidin-3-ylamino)-4-chloranyl-2-methyl-pyridazin-3-one

YC4

YC4
Name:	4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one
Formula:	C9 H13 Cl N4 O
SMILES:	CN1N=CC(=C(Cl)C1=O)N[CH]2CCNC2
InChi:	InChI=1S/C9H13ClN4O/c1-14-9(15)8(10)7(5-12-14)13-6-2-3-11-4-6/h5-6,11,13H,2-4H2,1H3/t6-/m0/s1
Definition date:	2021-02-17
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	4-chloranyl-2-methyl-5-[[(3~{S})-pyrrolidin-3-yl]amino]pyridazin-3-one

I2S

I2S
Name:	(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one
Formula:	C24 H20 Cl N3 O3 S
SMILES:	Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=CC(=NCc4ccc(Cl)cc4)C(=O)c1c32
InChi:	InChI=1S/C24H20ClN3O3S/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16/h2-9,12,14,26H,10-11,13H2,1H3/b27-21-
Definition date:	2022-01-07
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(7Z)-7-{[(4-chlorophenyl)methyl]imino}-1-(4-methylbenzene-1-sulfonyl)-3,4,5,7-tetrahydropyrrolo[4,3,2-de]quinolin-8(1H)-one

I61

I61
Name:	Inulanolide A
Formula:	C34 H44 O9
SMILES:	CC(=O)OC1C2C(C)=C3CC4C(=C)C(=O)OC4CC(C)C31CC12C(=O)OC2CC(C)=C(C(O)C21)C(C)CCCOC(C)=O
InChi:	InChI=1S/C34H44O9/c1-15(9-8-10-40-20(6)35)26-16(2)11-25-28(29(26)37)34(32(39)43-25)14-33-17(3)12-24-22(18(4)31(38)42-24)13-23(33)19(5)27(34)30(33)41-21(7)36/h15,17,22,24-25,27-30,37H,4,8-14H2,1-3,5-7H3/t15-,17-,22+,24-,25+,27-,28+,29+,30-,33-,34-/m1/s1
Definition date:	2022-01-13
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(4R)-4-[(3R,3aR,3'aS,4R,6'S,7aS,8'aR,9'R,10'aR,11'R)-11'-(acetyloxy)-4-hydroxy-5',6,9'-trimethyl-3'-methylidene-2,2'-dioxo-2',3',3a,3'a,4,4',6',7,7a,9',10',10'a-dodecahydro-2H,8'H-spiro[[1]benzofuran-3,7'-[6,8a]methanobenzo[4,5]cyclohepta[1,2-b]furan]-5-yl]pentyl acetate

78I

78I
Name:	(2R)-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid
Formula:	C5 H8 O4
SMILES:	O[CH](C(O)=O)C1(O)CC1
InChi:	InChI=1S/C5H8O4/c6-3(4(7)8)5(9)1-2-5/h3,6,9H,1-2H2,(H,7,8)/t3-/m0/s1
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(2~{R})-2-oxidanyl-2-(1-oxidanylcyclopropyl)ethanoic acid

7BI

7BI
Name:	dimethyl-[(Z)-3,4,5-tris(oxidanyl)-5-oxidanylidene-pent-3-enyl]sulfanium
Formula:	C7 H13 O4 S
SMILES:	C[S+](C)CCC(O)=C(O)C(O)=O
InChi:	InChI=1S/C7H12O4S/c1-12(2)4-3-5(8)6(9)7(10)11/h3-4H2,1-2H3,(H2-,8,9,10,11)/p+1/b6-5-
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	dimethyl-[(~{Z})-3,4,5-tris(oxidanyl)-5-oxidanylidene-pent-3-enyl]sulfanium

7FI

7FI
Name:	(2R,3R)-6-methyl-2,3-bis(oxidanyl)heptanoic acid
Formula:	C8 H16 O4
SMILES:	CC(C)CC[CH](O)[CH](O)C(O)=O
InChi:	InChI=1S/C8H16O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)/t6-,7-/m1/s1
Synonyms:	2R,3R-2,3-dihydroxy-6-methyl-heptanoate
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(2~{R},3~{R})-6-methyl-2,3-bis(oxidanyl)heptanoic acid

7I3

7I3
Name:	(Z)-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid
Formula:	C8 H14 O4
SMILES:	CC(C)CCC(O)=C(O)C(O)=O
InChi:	InChI=1S/C8H14O4/c1-5(2)3-4-6(9)7(10)8(11)12/h5,9-10H,3-4H2,1-2H3,(H,11,12)/b7-6-
Synonyms:	(Z)-2,3-dihydroxy-6-methyl-hept-2-enoate
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(~{Z})-6-methyl-2,3-bis(oxidanyl)hept-2-enoic acid

OO9

OO9
Name:	oxidanyl dihydrogen phosphate
Formula:	H3 O5 P
SMILES:	OO[P](O)(O)=O
InChi:	InChI=1S/H3O5P/c1-5-6(2,3)4/h1H,(H2,2,3,4)
Definition date:	2022-05-12
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	oxidanyl dihydrogen phosphate

5E3

5E3
Name:	~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
Formula:	C17 H18 N2 O5 S
SMILES:	CCc1noc2cc(OC)c(N[S](=O)(=O)c3ccccc3OC)cc12
InChi:	InChI=1S/C17H18N2O5S/c1-4-12-11-9-13(16(23-3)10-15(11)24-18-12)19-25(20,21)17-8-6-5-7-14(17)22-2/h5-10,19H,4H2,1-3H3
Definition date:	2021-08-17
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	~{N}-(3-ethyl-6-methoxy-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

5I2

5I2
Name:	naphthalen-1-amine
Formula:	C10 H9 N
SMILES:	Nc1cccc2ccccc12
InChi:	InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2
Definition date:	2021-08-17
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	naphthalen-1-amine

5IL

5IL
Name:	5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide
Formula:	C20 H20 N4 O4 S
SMILES:	N[S](=O)(=O)c1cccc2C(=O)C=C(Nc3ccccc3N4CCNCC4)C(=O)c12
InChi:	InChI=1S/C20H20N4O4S/c21-29(27,28)18-7-3-4-13-17(25)12-15(20(26)19(13)18)23-14-5-1-2-6-16(14)24-10-8-22-9-11-24/h1-7,12,22-23H,8-11H2,(H2,21,27,28)
Definition date:	2021-08-19
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	5,8-bis(oxidanylidene)-7-[(2-piperazin-1-ylphenyl)amino]naphthalene-1-sulfonamide

74I

74I
Name:	(Z)-2,3-bis(oxidanyl)prop-2-enoic acid
Formula:	C3 H4 O4
SMILES:	OC=C(O)C(O)=O
InChi:	InChI=1S/C3H4O4/c4-1-2(5)3(6)7/h1,4-5H,(H,6,7)/b2-1-
Synonyms:	2,3-dihydroxyacrylic acid
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(~{Z})-2,3-bis(oxidanyl)prop-2-enoic acid

76I

76I
Name:	(2S)-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid
Formula:	C5 H11 N O4
SMILES:	CC(C)N(O)[CH](O)C(O)=O
InChi:	InChI=1S/C5H11NO4/c1-3(2)6(10)4(7)5(8)9/h3-4,7,10H,1-2H3,(H,8,9)/t4-/m0/s1
Synonyms:	2-hydroxy-2-(hydroxy(isopropyl)amino)acetate
Definition date:	2021-08-04
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(2~{S})-2-oxidanyl-2-[oxidanyl(propan-2-yl)amino]ethanoic acid

7PZ

7PZ
Name:	1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
Formula:	C33 H56 N10 O5
SMILES:	CC(C)[CH]1NC(=O)[CH](CCCCNC(=O)[CH](CCCCN)NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC1=O)c2)NC(N)=N
InChi:	InChI=1S/C33H56N10O5/c1-21(2)28-32(48)39-20-23-11-9-10-22(18-23)19-27(44)40-25(13-4-7-16-35)30(46)41-24(12-3-6-15-34)29(45)38-17-8-5-14-26(31(47)43-28)42-33(36)37/h9-11,18,21,24-26,28H,3-8,12-17,19-20,34-35H2,1-2H3,(H,38,45)(H,39,48)(H,40,44)(H,41,46)(H,43,47)(H4,36,37,42)/t24-,25-,26+,28+/m0/s1
Definition date:	2021-10-12
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine

7Q3

7Q3
Name:	1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine
Formula:	C25 H47 N11 O6
SMILES:	NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
InChi:	InChI=1S/C25H47N11O6/c26-10-4-1-7-16-22(40)30-12-6-3-9-17(36-25(28)29)23(41)33-14-20(38)31-13-19(37)32-15-21(39)34-18(24(42)35-16)8-2-5-11-27/h16-18H,1-15,26-27H2,(H,30,40)(H,31,38)(H,32,37)(H,33,41)(H,34,39)(H,35,42)(H4,28,29,36)/t16-,17+,18+/m0/s1
Definition date:	2021-10-12
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine

7QG

7QG
Name:	1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
Formula:	C26 H49 N11 O6
SMILES:	NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
InChi:	InChI=1S/C26H49N11O6/c27-11-4-1-7-17-23(41)32-13-6-3-9-18(37-26(29)30)24(42)34-16-22(40)33-15-21(39)31-14-10-20(38)35-19(25(43)36-17)8-2-5-12-28/h17-19H,1-16,27-28H2,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)(H,36,43)(H4,29,30,37)/t17-,18+,19-/m0/s1
Definition date:	2021-10-13
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine

7XQ

7XQ
Name:	(1R,2S,3S,4R,5R)-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol
Formula:	C12 H16 F N5 O3
SMILES:	Nc1ncnc2n(cnc12)[CH]3[CH](O)[CH](O)[CH](CCO)[CH]3F
InChi:	InChI=1S/C12H16FN5O3/c13-6-5(1-2-19)9(20)10(21)8(6)18-4-17-7-11(14)15-3-16-12(7)18/h3-6,8-10,19-21H,1-2H2,(H2,14,15,16)/t5-,6+,8+,9+,10-/m0/s1
Definition date:	2022-03-02
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(1~{R},2~{S},3~{S},4~{R},5~{R})-3-(6-aminopurin-9-yl)-4-fluoranyl-5-(2-hydroxyethyl)cyclopentane-1,2-diol

TKO

TKO
Name:	(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine
Formula:	C12 H8 Br N3 O
SMILES:	Brc1cc2c(nc(N)nc2cc1)c1ccco1
InChi:	InChI=1S/C12H8BrN3O/c13-7-3-4-9-8(6-7)11(16-12(14)15-9)10-2-1-5-17-10/h1-6H,(H2,14,15,16)
Definition date:	2022-07-27
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	(4M)-6-bromo-4-(furan-2-yl)quinazolin-2-amine

6I2

6I2
Name:	{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid
Formula:	C46 H43 N3 O6
SMILES:	O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)CNCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O
InChi:	InChI=1S/C46H43N3O6/c1-31-9-13-41-37(23-31)39(27-45(50)51)43(54-41)15-11-33-5-3-7-35(25-33)29-47-17-18-48-19-21-49(22-20-48)30-36-8-4-6-34(26-36)12-16-44-40(28-46(52)53)38-24-32(2)10-14-42(38)55-44/h3-10,13-14,23-26,47H,17-22,27-30H2,1-2H3,(H,50,51)(H,52,53)
Definition date:	2021-08-05
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	{2-[(3-{[4-(2-{[(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}phenyl)methyl]amino}ethyl)piperazin-1-yl]methyl}phenyl)ethynyl]-5-methyl-1-benzofuran-3-yl}acetic acid

6SI

6SI
Name:	(3~{S})-~{N}-[5-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoyl]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl]-1-(iminomethyl)pyrrolidine-3-carboxamide
Formula:	C14 H23 N8 O2 S
SMILES:	N[NH2+]NCC(=O)N1CCc2nc(NC(=O)[CH]3CCN(C3)C=N)sc2C1
InChi:	InChI=1S/C14H22N8O2S/c15-8-21-3-1-9(6-21)13(24)19-14-18-10-2-4-22(7-11(10)25-14)12(23)5-17-20-16/h8-9,15,17,20H,1-7,16H2,(H,18,19,24)/p+1/b15-8+/t9-/m0/s1
Definition date:	2021-08-02
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	azanyl-[[2-[2-[[(3~{S})-1-(iminomethyl)pyrrolidin-3-yl]carbonylamino]-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl]-2-oxidanylidene-ethyl]amino]azanium

JFL

JFL
Name:	2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
Formula:	C32 H32 F N3 O4
SMILES:	CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCC4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O
InChi:	InChI=1S/C32H32FN3O4/c1-17-11-21(33)12-18(2)28(17)39-26-10-9-20(32(3,4)38)13-22(26)24-16-36(5)31(37)23-14-27(40-29(23)24)25-15-34-30(35-25)19-7-6-8-19/h9-16,19,38H,6-8H2,1-5H3,(H,34,35)
Definition date:	2022-01-18
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one

JFR

JFR
Name:	2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
Formula:	C33 H34 F N3 O4
SMILES:	CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCCC4)c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O
InChi:	InChI=1S/C33H34FN3O4/c1-18-12-22(34)13-19(2)29(18)40-27-11-10-21(33(3,4)39)14-23(27)25-17-37(5)32(38)24-15-28(41-30(24)25)26-16-35-31(36-26)20-8-6-7-9-20/h10-17,20,39H,6-9H2,1-5H3,(H,35,36)
Definition date:	2022-01-18
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one

JFU

JFU
Name:	~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide
Formula:	C23 H23 F2 N5 O3 S
SMILES:	CCN1C(=O)c2cc(nc3c(N[S](=O)(=O)c4ccc(F)cc4F)ccc1c23)N5CCN(C)CC5
InChi:	InChI=1S/C23H23F2N5O3S/c1-3-30-18-6-5-17(27-34(32,33)19-7-4-14(24)12-16(19)25)22-21(18)15(23(30)31)13-20(26-22)29-10-8-28(2)9-11-29/h4-7,12-13,27H,3,8-11H2,1-2H3
Definition date:	2022-01-18
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide

JGF

JGF
Name:	~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide
Formula:	C29 H26 F2 N4 O5 S
SMILES:	CC[S](=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(c1)C3=CN(C)C(=O)c4cc(oc34)c5[nH]c(nc5)C6CCC6
InChi:	InChI=1S/C29H26F2N4O5S/c1-3-41(37,38)34-18-8-10-24(39-25-9-7-17(30)11-22(25)31)19(12-18)21-15-35(2)29(36)20-13-26(40-27(20)21)23-14-32-28(33-23)16-5-4-6-16/h7-16,34H,3-6H2,1-2H3,(H,32,33)
Definition date:	2022-01-25
Last modified:	2022-08-05
Release date:	2022-08-10
Identifier:	~{N}-[4-[2,4-bis(fluoranyl)phenoxy]-3-[2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-5-methyl-4-oxidanylidene-furo[3,2-c]pyridin-7-yl]phenyl]ethanesulfonamide

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