Loading
PDBj
メニューPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
A1ACI
A1ACI
表記:N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
組成式:C27 H33 N5 O4
SMILES:CC(C)(C)C(NC(C)=O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n2)c2ccccc12
InChi:InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1
定義日:2024-01-12
最終更新日:2024-03-08
公開日:2024-03-13
識別子(ID):N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
A1ADY
A1ADY
表記:(2~{S})-2-azanyl-3-[2-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propan-1-ol
組成式:C9 H10 N2 O4
SMILES:O=[N+]([O-])c1ccccc1CC(N)C(=O)O
InChi:InChI=1S/C9H10N2O4/c10-7(9(12)13)5-6-3-1-2-4-8(6)11(14)15/h1-4,7H,5,10H2,(H,12,13)/t7-/m0/s1
定義日:2024-01-29
最終更新日:2024-03-08
公開日:2024-03-13
識別子(ID):2-nitro-L-phenylalanine
A1ADZ
A1ADZ
表記:(2S)-2-amino-3-(2-methoxyphenyl)propan-1-ol
組成式:C10 H13 N O3
SMILES:COc1ccccc1CC(N)C(=O)O
InChi:InChI=1S/C10H13NO3/c1-14-9-5-3-2-4-7(9)6-8(11)10(12)13/h2-5,8H,6,11H2,1H3,(H,12,13)/t8-/m0/s1
定義日:2024-01-29
最終更新日:2024-03-08
公開日:2024-03-13
識別子(ID):2-methoxy-L-phenylalanine
MIQ
MIQ
表記:2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
組成式:C17 H17 N3 O5
SMILES:O=C1NC(=O)CCC1N1C(=O)c2cc(ccc2C1=O)N1CCOCC1
InChi:InChI=1S/C17H17N3O5/c21-14-4-3-13(15(22)18-14)20-16(23)11-2-1-10(9-12(11)17(20)24)19-5-7-25-8-6-19/h1-2,9,13H,3-8H2,(H,18,21,22)/t13-/m0/s1
定義日:2023-08-15
最終更新日:2024-03-08
公開日:2024-03-13
識別子(ID):2-[(3S)-2,6-dioxopiperidin-3-yl]-5-(morpholin-4-yl)-1H-isoindole-1,3(2H)-dione
OD0
OD0
表記:(1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
組成式:C6 H9 F O3
SMILES:O[CH]1C=C[CH](F)[CH](O)[CH]1O
InChi:InChI=1S/C6H9FO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H/t3-,4-,5+,6+/m0/s1
定義日:2022-09-05
最終更新日:2024-03-08
公開日:2024-03-13
識別子(ID):(1~{S},2~{R},3~{S},6~{S})-6-fluoranylcyclohex-4-ene-1,2,3-triol
OIW
OIW
表記:(2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol
組成式:C6 H10 O4
SMILES:O[CH]1C=C[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H10O4/c7-3-1-2-4(8)6(10)5(3)9/h1-10H/t3-,4+,5-,6-/m0/s1
別名:D-carbaxylosyl chloride
定義日:2022-09-08
最終更新日:2024-03-08
公開日:2024-03-13
識別子(ID):(1~{S},2~{S},3~{S},4~{R})-cyclohex-5-ene-1,2,3,4-tetrol
OIZ
OIZ
表記:(1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol
組成式:C6 H9 Cl O3
SMILES:O[CH]1C=C[CH](Cl)[CH](O)[CH]1O
InChi:InChI=1S/C6H9ClO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H/t3-,4-,5+,6+/m0/s1
別名:L-carbaxylosyl chloride
定義日:2022-09-08
最終更新日:2024-03-08
公開日:2024-03-13
識別子(ID):(1~{S},2~{R},3~{S},6~{S})-6-chloranylcyclohex-4-ene-1,2,3-triol
OJ6
OJ6
表記:(1~{S},2~{S},3~{S},4~{R})-cyclohexane-1,2,3,4-tetrol
組成式:
SMILES:O[CH]1CC[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H12O4/c7-3-1-2-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4+,5-,6-/m0/s1
定義日:2022-09-08
最終更新日:2024-03-08
公開日:2024-03-13
識別子(ID):(1~{S},2~{S},3~{S},4~{R})-cyclohexane-1,2,3,4-tetrol
9YP
9YP
表記:{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
組成式:C12 H21 N5 O9 P2
SMILES:O=P(O)(O)CCOCC(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O
InChi:InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1
定義日:2017-06-27
最終更新日:2024-03-02
公開日:2017-08-30
識別子(ID):{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
YIJ
YIJ
表記:(1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate
組成式:C31 H39 N O6
SMILES:CC(OC(=O)c1ccccc1)C1=CCC23OCCN(C)CC13CC(O)C13OC4(O)CC(CC=C12)C3(C)CC4
InChi:InChI=1S/C31H39NO6/c1-20(37-26(34)21-7-5-4-6-8-21)23-11-12-30-24-10-9-22-17-29(35)14-13-27(22,2)31(24,38-29)25(33)18-28(23,30)19-32(3)15-16-36-30/h4-8,10-11,20,22,25,33,35H,9,12-19H2,1-3H3/t20-,22-,25-,27+,28+,29-,30+,31+/m1/s1
定義日:2023-06-19
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):(1R)-1-[(5aR,7aR,9R,11aS,11bS,12R,13aR)-9,12-dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl]ethyl benzoate
XJR
XJR
表記:N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(4-methoxyphenoxy)acetamide
組成式:C20 H21 N3 O4
SMILES:COc1ccc(OCC(=O)NC2=C(C)N(C)N(C2=O)c3ccccc3)cc1
InChi:InChI=1S/C20H21N3O4/c1-14-19(20(25)23(22(14)2)15-7-5-4-6-8-15)21-18(24)13-27-17-11-9-16(26-3)10-12-17/h4-12H,13H2,1-3H3,(H,21,24)
別名:N-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide
定義日:2023-11-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-2-(4-methoxyphenoxy)ethanamide
XKQ
XKQ
表記:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
組成式:C24 H40 F2 N4 O6
SMILES:CNC(=O)C(O)C(CCC(C)(F)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C24H40F2N4O6/c1-23(2,3)18(29-22(35)36-6)21(34)30-12-13-8-7-9-14(13)16(30)19(32)28-15(10-11-24(4,25)26)17(31)20(33)27-5/h13-18,31H,7-12H2,1-6H3,(H,27,33)(H,28,32)(H,29,35)/t13-,14-,15-,16-,17+,18+/m0/s1
定義日:2023-11-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S)-6,6-difluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
ZR0
ZR0
表記:4-bromobenzene-1,3-dicarboxylic acid
組成式:C8 H5 Br O4
SMILES:OC(=O)c1cc(ccc1Br)C(=O)O
InChi:InChI=1S/C8H5BrO4/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):4-bromobenzene-1,3-dicarboxylic acid
ZR3
ZR3
表記:2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid
組成式:C10 H9 Cl N2 O3
SMILES:O=C(O)c1cc(ccc1Cl)N1CCNC1=O
InChi:InChI=1S/C10H9ClN2O3/c11-8-2-1-6(5-7(8)9(14)15)13-4-3-12-10(13)16/h1-2,5H,3-4H2,(H,12,16)(H,14,15)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):2-chloro-5-(2-oxoimidazolidin-1-yl)benzoic acid
ZR6
ZR6
表記:2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
組成式:C11 H12 N2 O3
SMILES:O=C(O)c1cccc(c1C)N1CCNC1=O
InChi:InChI=1S/C11H12N2O3/c1-7-8(10(14)15)3-2-4-9(7)13-6-5-12-11(13)16/h2-4H,5-6H2,1H3,(H,12,16)(H,14,15)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):2-methyl-3-(2-oxoimidazolidin-1-yl)benzoic acid
VCI
VCI
表記:~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
組成式:C16 H17 N5 O2 S
SMILES:C[S](=O)(=O)Nc1ccc(cc1)c2nc(N)nc(N)c2C#CC3CC3
InChi:InChI=1S/C16H17N5O2S/c1-24(22,23)21-12-7-5-11(6-8-12)14-13(9-4-10-2-3-10)15(17)20-16(18)19-14/h5-8,10,21H,2-3H2,1H3,(H4,17,18,19,20)
定義日:2023-03-01
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):~{N}-[4-[2,6-bis(azanyl)-5-(2-cyclopropylethynyl)pyrimidin-4-yl]phenyl]methanesulfonamide
ZR9
ZR9
表記:2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
組成式:C9 H6 N2 O4
SMILES:O=C(O)c1ccc2NC(=O)NC(=O)c2c1
InChi:InChI=1S/C9H6N2O4/c12-7-5-3-4(8(13)14)1-2-6(5)10-9(15)11-7/h1-3H,(H,13,14)(H2,10,11,12,15)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):2,4-dioxo-1,2,3,4-tetrahydroquinazoline-6-carboxylic acid
ZRE
ZRE
表記:7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
組成式:C10 H8 F N O3
SMILES:O=C(O)c1cc2CCC(=O)Nc2cc1F
InChi:InChI=1S/C10H8FNO3/c11-7-4-8-5(1-2-9(13)12-8)3-6(7)10(14)15/h3-4H,1-2H2,(H,12,13)(H,14,15)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):7-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
ZRI
ZRI
表記:(1S,2S)-2-(pyridin-2-yl)cyclopropane-1-carboxylic acid
組成式:C9 H9 N O2
SMILES:O=C(O)C1CC1c1ccccn1
InChi:InChI=1S/C9H9NO2/c11-9(12)7-5-6(7)8-3-1-2-4-10-8/h1-4,6-7H,5H2,(H,11,12)/t6-,7-/m0/s1
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):(1S,2S)-2-(pyridin-2-yl)cyclopropane-1-carboxylic acid
Y53
Y53
表記:5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
組成式:C22 H27 N5 O2
SMILES:CC1(C)CC(CC(C)(C)N1)Oc2ccc(nn2)c3ccc(cc3O)c4c[nH]nc4
InChi:InChI=1S/C22H27N5O2/c1-21(2)10-16(11-22(3,4)27-21)29-20-8-7-18(25-26-20)17-6-5-14(9-19(17)28)15-12-23-24-13-15/h5-9,12-13,16,27-28H,10-11H2,1-4H3,(H,23,24)
定義日:2023-11-21
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):5-(1~{H}-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]phenol
ZRZ
ZRZ
表記:3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid
組成式:C16 H19 N O4
SMILES:O=C(O)c1cccc(c1)C(=O)N1CC2(CCCC2)OCC1
InChi:InChI=1S/C16H19NO4/c18-14(12-4-3-5-13(10-12)15(19)20)17-8-9-21-16(11-17)6-1-2-7-16/h3-5,10H,1-2,6-9,11H2,(H,19,20)
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):3-(6-oxa-9-azaspiro[4.5]decane-9-carbonyl)benzoic acid
Y59
Y59
表記:7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
組成式:C22 H24 N7 O
SMILES:Cc1cn2nc(cc(C)c2n1)C3=CC(=O)[n]4cc(ccc4N3)N5CCNC6(CC6)C5
InChi:InChI=1S/C22H24N7O/c1-14-9-18(26-29-11-15(2)24-21(14)29)17-10-20(30)28-12-16(3-4-19(28)25-17)27-8-7-23-22(13-27)5-6-22/h3-4,9-12,23H,5-8,13H2,1-2H3,(H,25,30)
定義日:2023-11-21
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1~{H}-pyrido[1,2-a]pyrimidin-4-one
X83
X83
表記:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
組成式:C24 H41 F N4 O6
SMILES:CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14+,15+,16+,17+,18-,19-/m1/s1
定義日:2023-10-24
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6R)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)
ZS5
ZS5
表記:(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
組成式:C13 H13 N O3 S
SMILES:O=C(O)C1CSC2(CCC(=O)N12)c1ccccc1
InChi:InChI=1S/C13H13NO3S/c15-11-6-7-13(9-4-2-1-3-5-9)14(11)10(8-18-13)12(16)17/h1-5,10H,6-8H2,(H,16,17)/t10-,13+/m0/s1
定義日:2023-07-03
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):(3R,4S,7aR)-5-oxo-7a-phenylhexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylic acid
X8F
X8F
表記:methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
組成式:C24 H41 F N4 O6
SMILES:CNC(=O)C(O)C(CCC(C)F)NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)OC)C(C)(C)C
InChi:InChI=1S/C24H41FN4O6/c1-13(25)10-11-16(18(30)21(32)26-5)27-20(31)17-15-9-7-8-14(15)12-29(17)22(33)19(24(2,3)4)28-23(34)35-6/h13-19,30H,7-12H2,1-6H3,(H,26,32)(H,27,31)(H,28,34)/t13-,14-,15-,16-,17-,18+,19+/m0/s1
定義日:2023-10-24
最終更新日:2024-03-01
公開日:2024-03-06
識別子(ID):methyl {(2S)-1-[(1S,3aR,6aS)-1-{[(2R,3S,6S)-6-fluoro-2-hydroxy-1-(methylamino)-1-oxoheptan-3-yl]carbamoyl}hexahydrocyclopenta[c]pyrrol-2(1H)-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate (non-preferred name)

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon