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: 41482 results BIRD

A1A4X

A1A4X
Name:	benzyl (3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}propyl)carbamate
Formula:	C27 H31 N7 O5
SMILES:	Cc1cc(C(=O)Nc2nc3cc(cc(OC)c3n2CCCNC(=O)OCc2ccccc2)C(N)=O)n(CC)n1
InChi:	InChI=1S/C27H31N7O5/c1-4-34-21(13-17(2)32-34)25(36)31-26-30-20-14-19(24(28)35)15-22(38-3)23(20)33(26)12-8-11-29-27(37)39-16-18-9-6-5-7-10-18/h5-7,9-10,13-15H,4,8,11-12,16H2,1-3H3,(H2,28,35)(H,29,37)(H,30,31,36)
Definition date:	2024-09-05
Last modified:	2025-06-13
Release date:	2025-06-18
Identifier:	benzyl (3-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methoxy-1H-1,3-benzimidazol-1-yl}propyl)carbamate

A1A7Q

A1A7Q
Name:	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea
Formula:	C31 H33 Cl N8 O2
SMILES:	CC(C)(C)c1cc(NC(=O)Nc2cccc(c2)c2c[NH]c3nc(Cl)nc(N4CCOCC4)c23)n(n1)c1ccc(C)cc1
InChi:	InChI=1S/C31H33ClN8O2/c1-19-8-10-22(11-9-19)40-25(17-24(38-40)31(2,3)4)35-30(41)34-21-7-5-6-20(16-21)23-18-33-27-26(23)28(37-29(32)36-27)39-12-14-42-15-13-39/h5-11,16-18H,12-15H2,1-4H3,(H,33,36,37)(H2,34,35,41)
Definition date:	2024-09-17
Last modified:	2025-06-13
Release date:	2025-06-18
Identifier:	N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-{(3M)-3-[2-chloro-4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl}urea

89R

89R
Name:	fluorinated heme
Formula:	C34 H33 F3 Fe N4 O4
SMILES:	FC(F)(F)C1=C(CC)C=2C=C3C(C)=C(CCC(=O)O)C4=CC=5C(CCC(=O)O)=C(C)C6=Cc7c(C)c(CC)c8C=C1N=2[Fe](n78)(N6=5)N34
InChi:	InChI=1S/C34H35F3N4O4.Fe/c1-6-19-16(3)23-12-24-17(4)21(8-10-31(42)43)28(39-24)14-29-22(9-11-32(44)45)18(5)25(40-29)13-27-20(7-2)33(34(35,36)37)30(41-27)15-26(19)38-23
Definition date:	2017-05-23
Last modified:	2025-06-11
Release date:	2017-08-16
Identifier:	(SP-4-2)-[(21R,23S)-2,18-bis(2-carboxyethyl)-7,12-diethyl-3,13,17-trimethyl-8-(trifluoromethyl)porphine-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron

DC
Name:	2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
Formula:	C9 H14 N3 O7 P
SMILES:	O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O
InChi:	InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
Definition date:	2001-06-01
Last modified:	2025-06-10
Identifier:	2'-deoxy-5'-cytidylic acid

CYZ

CYZ
Name:	CYCLOTHIAZIDE
Formula:	C14 H16 Cl N3 O4 S2
SMILES:	O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C4C3C=CC(C3)C4)N
InChi:	InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)/t7-,8+,9-,14-/m0/s1
Synonyms:	3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
Definition date:	2002-04-08
Last modified:	2025-06-09
Identifier:	(3S)-3-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

A1CBE

A1CBE
Name:	N-(4-{[(3aS,4R,6S,6aR)-6-(3-chlorophenyl)-2-propanoyloctahydrocyclopenta[c]pyrrol-4-yl]oxy}phenyl)acetamide
Formula:	C24 H27 Cl N2 O3
SMILES:	CC(=O)Nc1ccc(cc1)OC1CC(C2CN(CC21)C(=O)CC)c1cccc(Cl)c1
InChi:	InChI=1S/C24H27ClN2O3/c1-3-24(29)27-13-21-20(16-5-4-6-17(25)11-16)12-23(22(21)14-27)30-19-9-7-18(8-10-19)26-15(2)28/h4-11,20-23H,3,12-14H2,1-2H3,(H,26,28)/t20-,21-,22-,23-/m1/s1
Definition date:	2025-05-06
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	N-(4-{[(3aS,4R,6S,6aR)-6-(3-chlorophenyl)-2-propanoyloctahydrocyclopenta[c]pyrrol-4-yl]oxy}phenyl)acetamide

Y7Q

Y7Q
Name:	~{N}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide
Formula:	C30 H38 N4 O2 S
SMILES:	Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCN)nc3c2
InChi:	InChI=1S/C30H38N4O2S/c1-22-18-23(2)30(24(3)19-22)37(35,36)33-26-15-16-28-27(20-26)32-29(14-10-5-4-6-11-17-31)34(28)21-25-12-8-7-9-13-25/h7-9,12-13,15-16,18-20,33H,4-6,10-11,14,17,21,31H2,1-3H3
Definition date:	2023-11-28
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{N}-[2-(7-azanylheptyl)-1-(phenylmethyl)benzimidazol-5-yl]-2,4,6-trimethyl-benzenesulfonamide

A1D87

A1D87
Name:	6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
Formula:	C25 H22 Cl F3 N8 O2
SMILES:	CC(C)n1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1
InChi:	InChI=1S/C25H22ClF3N8O2/c1-13(2)37-10-15-5-21(16(26)6-20(15)32-37)31-23-8-24(38)36(11-22-30-12-34(3)33-22)25(39)35(23)9-14-4-18(28)19(29)7-17(14)27/h4-8,10,12-13,31H,9,11H2,1-3H3
Definition date:	2024-06-12
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione

A1D8R

A1D8R
Name:	(2~{S})-2,4-bis(azanyl)-3,3-dimethyl-butanoic acid
Formula:	C6 H14 N2 O2
SMILES:	CC(C)(CN)[CH](N)C(O)=O
InChi:	InChI=1S/C6H14N2O2/c1-6(2,3-7)4(8)5(9)10/h4H,3,7-8H2,1-2H3,(H,9,10)/t4-/m1/s1
Definition date:	2024-06-06
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2~{S})-2,4-bis(azanyl)-3,3-dimethyl-butanoic acid

A1D8S

A1D8S
Name:	(2~{S},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic acid
Formula:	C8 H13 N3 O3
SMILES:	N[CH](C[CH]1C[CH](NC1=O)C(O)=O)C=N
InChi:	InChI=1S/C8H13N3O3/c9-3-5(10)1-4-2-6(8(13)14)11-7(4)12/h3-6,9H,1-2,10H2,(H,11,12)(H,13,14)/b9-3-/t4-,5-,6-/m0/s1
Synonyms:	(2R)-2-acetamido-3-sulfanyl-propanoic acid
Definition date:	2024-06-06
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2~{S},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic acid

A1D8Z

A1D8Z
Name:	3,5-bis(trifluoromethyl)aniline
Formula:	C8 H5 F6 N
SMILES:	Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
Synonyms:	3,5-Di(trifluoromethyl)aniline
Definition date:	2024-06-11
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	3,5-bis(trifluoromethyl)aniline

Y8B

Y8B
Name:	2,4,6-trimethyl-~{N}-[1-(phenylmethyl)benzimidazol-5-yl]benzenesulfonamide
Formula:	C23 H23 N3 O2 S
SMILES:	Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)cnc3c2
InChi:	InChI=1S/C23H23N3O2S/c1-16-11-17(2)23(18(3)12-16)29(27,28)25-20-9-10-22-21(13-20)24-15-26(22)14-19-7-5-4-6-8-19/h4-13,15,25H,14H2,1-3H3
Definition date:	2023-11-28
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2,4,6-trimethyl-~{N}-[1-(phenylmethyl)benzimidazol-5-yl]benzenesulfonamide

A1II4

A1II4
Name:	5-chloranyl-6-methyl-pyrazine-2-carbonitrile
Formula:	C6 H4 Cl N3
SMILES:	Cc1nc(cnc1Cl)C#N
InChi:	InChI=1S/C6H4ClN3/c1-4-6(7)9-3-5(2-8)10-4/h3H,1H3
Definition date:	2024-07-27
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	5-chloranyl-6-methyl-pyrazine-2-carbonitrile

A1IIH

A1IIH
Name:	3-[2,2-bis(fluoranyl)-10,12-dimethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{N}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide
Formula:	C35 H41 B F2 N6 O5
SMILES:	CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)NCCOc4ccccc4CC5CC6(C5)CN(C6)C(=O)N7CC8(COC(=O)N8)C7)n3[B-]2(F)F)C
InChi:	InChI=1S/C35H41BF2N6O5/c1-23-13-24(2)43-29(23)15-28-8-7-27(44(28)36(43,37)38)9-10-31(45)39-11-12-48-30-6-4-3-5-26(30)14-25-16-34(17-25)18-41(19-34)33(47)42-20-35(21-42)22-49-32(46)40-35/h3-8,13,15,25H,9-12,14,16-22H2,1-2H3,(H,39,45)(H,40,46)
Definition date:	2024-07-17
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{N}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide

A1IIO

A1IIO
Name:	5-chloranylpyrazine-2-carbonitrile
Formula:	C5 H2 Cl N3
SMILES:	Clc1cnc(cn1)C#N
InChi:	InChI=1S/C5H2ClN3/c6-5-3-8-4(1-7)2-9-5/h2-3H
Synonyms:	2-chloro-5-cyanopyrazine
Definition date:	2024-07-17
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	5-chloranylpyrazine-2-carbonitrile

A1IJS

A1IJS
Name:	methyl 2-[(5~{R})-6-methyl-7-oxidanylidene-5~{H}-pyrrolo[3,4-b]pyridin-5-yl]ethanoate
Formula:	C11 H12 N2 O3
SMILES:	COC(=O)C[CH]1N(C)C(=O)c2ncccc12
InChi:	InChI=1S/C11H12N2O3/c1-13-8(6-9(14)16-2)7-4-3-5-12-10(7)11(13)15/h3-5,8H,6H2,1-2H3/t8-/m0/s1
Definition date:	2024-08-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	methyl 2-[(5~{R})-6-methyl-7-oxidanylidene-5~{H}-pyrrolo[3,4-b]pyridin-5-yl]ethanoate

A1IY9

A1IY9
Name:	(S)-Fenoprofenoyl-CoA
Formula:	C36 H48 N7 O18 P3 S
SMILES:	C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(Oc5ccccc5)c4
InChi:	InChI=1S/C36H48N7O18P3S/c1-21(22-8-7-11-24(16-22)58-23-9-5-4-6-10-23)35(48)65-15-14-38-26(44)12-13-39-33(47)30(46)36(2,3)18-57-64(54,55)61-63(52,53)56-17-25-29(60-62(49,50)51)28(45)34(59-25)43-20-42-27-31(37)40-19-41-32(27)43/h4-11,16,19-21,25,28-30,34,45-46H,12-15,17-18H2,1-3H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t21-,25-,28+,29+,30-,34+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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]ethyl] (2~{S})-2-(3-phenoxyphenyl)propanethioate
Definition date:	2025-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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]ethyl] (2~{S})-2-(3-phenoxyphenyl)propanethioate

A1IZA

A1IZA
Name:	(S)-Flurbiprofenoyl-CoA
Formula:	C36 H47 F N7 O17 P3 S
SMILES:	C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4ccc(c(F)c4)c5ccccc5
InChi:	InChI=1S/C36H47FN7O17P3S/c1-20(22-9-10-23(24(37)15-22)21-7-5-4-6-8-21)35(49)65-14-13-39-26(45)11-12-40-33(48)30(47)36(2,3)17-58-64(55,56)61-63(53,54)57-16-25-29(60-62(50,51)52)28(46)34(59-25)44-19-43-27-31(38)41-18-42-32(27)44/h4-10,15,18-20,25,28-30,34,46-47H,11-14,16-17H2,1-3H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t20-,25+,28+,29+,30-,34+/m0/s1
Synonyms:	~{S}-[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]ethyl] (2~{S})-2-(3-fluoranyl-4-phenyl-phenyl)propanethioate
Definition date:	2025-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[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]ethyl] (2~{S})-2-(3-fluoranyl-4-phenyl-phenyl)propanethioate

A1IZB

A1IZB
Name:	(S)-2-methyldecanoyl-CoA
Formula:	C32 H56 N7 O17 P3 S
SMILES:	CCCCCCCC[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C32H56N7O17P3S/c1-5-6-7-8-9-10-11-20(2)31(44)60-15-14-34-22(40)12-13-35-29(43)26(42)32(3,4)17-53-59(50,51)56-58(48,49)52-16-21-25(55-57(45,46)47)24(41)30(54-21)39-19-38-23-27(33)36-18-37-28(23)39/h18-21,24-26,30,41-42H,5-17H2,1-4H3,(H,34,40)(H,35,43)(H,48,49)(H,50,51)(H2,33,36,37)(H2,45,46,47)/t20-,21-,24+,25+,26-,30+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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]ethyl] (2~{S})-2-methyldecanethioate
Definition date:	2025-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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]ethyl] (2~{S})-2-methyldecanethioate

A1IZD

A1IZD
Name:	(S)-ketoprofenoyl-CoA
Formula:	C37 H48 N7 O18 P3 S
SMILES:	C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(c4)C(=O)c5ccccc5
InChi:	InChI=1S/C37H48N7O18P3S/c1-21(23-10-7-11-24(16-23)28(46)22-8-5-4-6-9-22)36(50)66-15-14-39-26(45)12-13-40-34(49)31(48)37(2,3)18-59-65(56,57)62-64(54,55)58-17-25-30(61-63(51,52)53)29(47)35(60-25)44-20-43-27-32(38)41-19-42-33(27)44/h4-11,16,19-21,25,29-31,35,47-48H,12-15,17-18H2,1-3H3,(H,39,45)(H,40,49)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t21-,25-,29+,30+,31-,35+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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]ethyl] (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanethioate
Definition date:	2025-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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]ethyl] (2~{S})-2-[3-(phenylcarbonyl)phenyl]propanethioate

A1IZZ

A1IZZ
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)-propyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
Formula:	C21 H28 Cl N5 O9 P2
SMILES:	CCCN(Cc1ccccc1)c2nc(Cl)nc3n(cnc23)[CH]4O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]4O
InChi:	InChI=1S/C21H28ClN5O9P2/c1-2-8-26(9-13-6-4-3-5-7-13)18-15-19(25-21(22)24-18)27(11-23-15)20-17(29)16(28)14(36-20)10-35-38(33,34)12-37(30,31)32/h3-7,11,14,16-17,20,28-29H,2,8-10,12H2,1H3,(H,33,34)(H2,30,31,32)/t14-,16-,17-,20-/m1/s1
Definition date:	2025-01-28
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(phenylmethyl)-propyl-amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid

A1EQI

A1EQI
Name:	2-chloranyl-4-[[(3R)-1-[(3S)-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]amino]benzoic acid
Formula:	C23 H26 Cl F N4 O3
SMILES:	CCNc1cc(F)cc2c1NC(=O)[C]2(C)N3CCC[CH](C3)Nc4ccc(C(O)=O)c(Cl)c4
InChi:	InChI=1S/C23H26ClFN4O3/c1-3-26-19-10-13(25)9-17-20(19)28-22(32)23(17,2)29-8-4-5-15(12-29)27-14-6-7-16(21(30)31)18(24)11-14/h6-7,9-11,15,26-27H,3-5,8,12H2,1-2H3,(H,28,32)(H,30,31)/t15-,23+/m1/s1
Definition date:	2025-05-15
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-chloranyl-4-[[(3~{R})-1-[(3~{S})-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1~{H}-indol-3-yl]piperidin-3-yl]amino]benzoic acid

A1EQX

A1EQX
Name:	2-[3,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1H-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid
Formula:	C43 H53 N3 O8
SMILES:	CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3CC=C(C=C3Oc4cc(ccc24)N5[CH]6CC[CH]5COC6)N7[CH]8CC[CH]7COC8
InChi:	InChI=1S/C43H53N3O8/c1-2-3-4-5-17-50-19-20-51-18-16-44-42(47)28-6-13-35(43(48)49)38(21-28)41-36-14-11-29(45-31-7-8-32(45)25-52-24-31)22-39(36)54-40-23-30(12-15-37(40)41)46-33-9-10-34(46)27-53-26-33/h6,11-14,21-23,31-34H,2-5,7-10,15-20,24-27H2,1H3,(H,44,47)(H,48,49)/t31-,32+,33-,34+
Definition date:	2025-05-27
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-[3,6-bis[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1~{H}-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid

A1I1O

A1I1O
Name:	Naproxenoyl-CoA
Formula:	C35 H48 N7 O18 P3 S
SMILES:	COc1ccc2ccc(cc2c1)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45
InChi:	InChI=1S/C35H48N7O18P3S/c1-19(21-6-5-20-7-8-23(55-4)14-22(20)13-21)34(47)64-12-11-37-25(43)9-10-38-32(46)29(45)35(2,3)16-57-63(53,54)60-62(51,52)56-15-24-28(59-61(48,49)50)27(44)33(58-24)42-18-41-26-30(36)39-17-40-31(26)42/h5-8,13-14,17-19,24,27-29,33,44-45H,9-12,15-16H2,1-4H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t19-,24+,27+,28+,29+,33+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{S})-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]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate
Definition date:	2025-02-10
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{S})-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]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate

A1ICB

A1ICB
Name:	(2S,4S)-4-[(2-chloranyl-5-methyl-phenyl)carbonylamino]pyrrolidine-2-carboxylic acid
Formula:	C13 H15 Cl N2 O3
SMILES:	Cc1ccc(Cl)c(c1)C(=O)N[CH]2CN[CH](C2)C(O)=O
InChi:	InChI=1S/C13H15ClN2O3/c1-7-2-3-10(14)9(4-7)12(17)16-8-5-11(13(18)19)15-6-8/h2-4,8,11,15H,5-6H2,1H3,(H,16,17)(H,18,19)/t8-,11-/m0/s1
Definition date:	2024-05-21
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2~{S},4~{S})-4-[(2-chloranyl-5-methyl-phenyl)carbonylamino]pyrrolidine-2-carboxylic acid

<1 2 3 456 7 8 9 10 11 12 13 14 15 16 >

238582

PDB entries from 2025-07-09

PDB statistics

PDBj update info

Contact PDBj

numon