Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
969
969
表記:11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
組成式:C22 H18 O6
SMILES:CCC(C1=CC(c4c(O1)c3C(=O)c2c(O)cccc2C(c3cc4C)=O)=O)(O)C
InChi:InChI=1S/C22H18O6/c1-4-22(3,27)15-9-14(24)16-10(2)8-12-18(21(16)28-15)20(26)17-11(19(12)25)6-5-7-13(17)23/h5-9,23,27H,4H2,1-3H3/t22-/m0/s1
定義日:2018-01-16
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:11-hydroxy-2-[(2S)-2-hydroxybutan-2-yl]-5-methyl-4H-anthra[1,2-b]pyran-4,7,12-trione
C8B
C8B
表記:(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
組成式:C22 H22 N4 O5
SMILES:CN1[CH](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4ccccc4)C1=O
InChi:InChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1
定義日:2017-11-18
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione
C8H
C8H
表記:(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
組成式:C22 H22 N4 O4
SMILES:CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
InChi:InChI=1S/C22H22N4O4/c1-24-18(11-14-7-4-3-5-8-14)21(27)25(2)19(22(24)28)12-15-13-23-16-9-6-10-17(20(15)16)26(29)30/h3-10,13,18-19,23H,11-12H2,1-2H3/t18-,19-/m0/s1
定義日:2017-11-18
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
CQB
CQB
表記:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
組成式:C12 H19 N O8
SMILES:CC(C)C[CH](NC(=O)O[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C12H19NO8/c1-6(2)5-7(10(16)17)13-12(20)21-8(11(18)19)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
定義日:2017-12-01
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]carbamoyloxy]pentanedioic acid
CQK
CQK
表記:~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
組成式:C7 H6 N6 O2
SMILES:ONC(=O)c1cc(ccn1)c2n[nH]nn2
InChi:InChI=1S/C7H6N6O2/c14-7(11-15)5-3-4(1-2-8-5)6-9-12-13-10-6/h1-3,15H,(H,11,14)(H,9,10,12,13)
定義日:2017-12-03
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:~{N}-oxidanyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
CQT
CQT
表記:~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
組成式:C14 H19 N7 O2
SMILES:O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
InChi:InChI=1S/C14H19N7O2/c22-14(16-3-1-5-21-6-8-23-9-7-21)12-10-11(2-4-15-12)13-17-19-20-18-13/h2,4,10H,1,3,5-9H2,(H,16,22)(H,17,18,19,20)
定義日:2017-12-03
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
CQZ
CQZ
表記:2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
組成式:C9 H12 N2 O3
SMILES:OCCCNc1cc(ccn1)C(O)=O
InChi:InChI=1S/C9H12N2O3/c12-5-1-3-10-8-6-7(9(13)14)2-4-11-8/h2,4,6,12H,1,3,5H2,(H,10,11)(H,13,14)
定義日:2017-12-03
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:2-(3-oxidanylpropylamino)pyridine-4-carboxylic acid
CTK
CTK
表記:2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
組成式:C9 H13 N3 O4 S
SMILES:C[S](=O)(=O)NCCNc1cc(ccn1)C(O)=O
InChi:InChI=1S/C9H13N3O4S/c1-17(15,16)12-5-4-11-8-6-7(9(13)14)2-3-10-8/h2-3,6,12H,4-5H2,1H3,(H,10,11)(H,13,14)
定義日:2017-12-03
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:2-[2-(methylsulfonylamino)ethylamino]pyridine-4-carboxylic acid
CVZ
CVZ
表記:3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
組成式:C33 H44 N6 O6
SMILES:CCN(CCCCCN1C(=CC(=O)N(C=CCCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
InChi:InChI=1S/C33H44N6O6/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45/h8-11,15-19,23-24H,4-7,12-14,20-22,25-26H2,1-3H3/b23-15+
定義日:2017-12-09
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
C68
C68
表記:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
組成式:C12 H19 N O8
SMILES:CC(C)C[CH](OC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C12H19NO8/c1-6(2)5-8(11(18)19)21-12(20)13-7(10(16)17)3-4-9(14)15/h6-8H,3-5H2,1-2H3,(H,13,20)(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
定義日:2017-11-15
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:(2~{S})-2-[[(2~{S})-4-methyl-1-oxidanyl-1-oxidanylidene-pentan-2-yl]oxycarbonylamino]pentanedioic acid
E9G
E9G
表記:{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
組成式:C10 H11 N O4
SMILES:c1cccc(C(C)N(C(=O)C(O)=O)O)c1
InChi:InChI=1S/C10H11NO4/c1-7(8-5-3-2-4-6-8)11(15)9(12)10(13)14/h2-7,15H,1H3,(H,13,14)/t7-/m0/s1
定義日:2017-12-13
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:{hydroxy[(1S)-1-phenylethyl]amino}(oxo)acetic acid
E9J
E9J
表記:oxo{[(1S)-1-phenylethyl]amino}acetic acid
組成式:C10 H11 N O3
SMILES:C(C(NC(C)c1ccccc1)=O)(O)=O
InChi:InChI=1S/C10H11NO3/c1-7(11-9(12)10(13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
定義日:2017-12-13
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:oxo{[(1S)-1-phenylethyl]amino}acetic acid
HX3
HX3
表記:(3,4-dichlorophenyl)hydrazine
組成式:C6 H6 Cl2 N2
SMILES:c1(Cl)c(Cl)ccc(c1)NN
InChi:InChI=1S/C6H6Cl2N2/c7-5-2-1-4(10-9)3-6(5)8/h1-3,10H,9H2
定義日:2018-02-06
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:(3,4-dichlorophenyl)hydrazine
HX4
HX4
表記:5-phenyl-1H-pyrazol-3-amine
組成式:C9 H9 N3
SMILES:c2cccc(c1nnc(N)c1)c2
InChi:InChI=1S/C9H9N3/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,(H3,10,11,12)
定義日:2018-02-06
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:5-phenyl-1H-pyrazol-3-amine
HX5
HX5
表記:4,6-dichloro-2-(methylsulfanyl)pyrimidine
組成式:C5 H4 Cl2 N2 S
SMILES:c1c(Cl)nc(nc1Cl)SC
InChi:InChI=1S/C5H4Cl2N2S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3
定義日:2018-02-06
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:4,6-dichloro-2-(methylsulfanyl)pyrimidine
HX8
HX8
表記:4-phenoxyphenol
組成式:C12 H10 O2
SMILES:c2cccc(Oc1ccc(cc1)O)c2
InChi:InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
定義日:2018-01-19
最終更新日:2018-12-07
公開日:2018-12-12
識別子（ID）:4-phenoxyphenol
PCZ
PCZ
表記:(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
組成式:C14 H15 N5 O5 S2
SMILES:O=CC(C1N=C(C(=C)CS1)C(=O)O)NC(=O)C(=N/OC)c2csc(n2)N
InChi:InChI=1S/C14H15N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12H,1,4H2,2H3,(H2,15,17)(H,16,21)(H,22,23)/b19-10-/t7-,12-/m1/s1
別名:CEFOTAXIME PRODUCT, OPEN FORM
定義日:2004-12-16
最終更新日:2018-12-05
識別子（ID）:(2R)-2-[(1R)-1-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
DIH
DIH
表記:7-[[(3R,4R)-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
組成式:C12 H17 N4 O3
SMILES:OC[CH]1C[NH+](C[CH]1O)Cc2c[nH]c3C(=O)NC=Nc23
InChi:InChI=1S/C12H16N4O3/c17-5-8-3-16(4-9(8)18)2-7-1-13-11-10(7)14-6-15-12(11)19/h1,6,8-9,13,17-18H,2-5H2,(H,14,15,19)/p+1/t8-,9+/m1/s1
定義日:2002-11-05
最終更新日:2018-12-05
識別子（ID）:7-[[(3~{R},4~{R})-3-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-ium-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
W45
W45
表記:N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide
組成式:C15 H18 Cl2 N2 O S
SMILES:C(NCCCCCn2ccc1cc(c(cc12)Cl)Cl)(CS)=O
InChi:InChI=1S/C15H18Cl2N2OS/c16-12-8-11-4-7-19(14(11)9-13(12)17)6-3-1-2-5-18-15(20)10-21/h4,7-9,21H,1-3,5-6,10H2,(H,18,20)
定義日:2018-10-15
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide
UX4
UX4
表記:ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate
組成式:C21 H29 N5 O4 S
SMILES:O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C(=N3)CCC(C)CC4)=O
InChi:InChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1
定義日:2017-12-07
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:ethyl 4-{[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoyl}piperazine-1-carboxylate
J9P
J9P
表記:(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
組成式:C21 H36 O5
SMILES:CCCCC(CC=CC1C(C(CC1O)=O)CCCCCCC(O)=O)(C)O
InChi:InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21+/m1/s1
定義日:2018-08-27
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:(11alpha,12alpha,13E,16S)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oic acid
KMG
KMG
表記:N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide
組成式:C12 H17 N3 O2 S
SMILES:Cc2c1c(ccc(c1)NS(CCCC)(=O)=O)nn2
InChi:InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)15-10-5-6-12-11(8-10)9(2)13-14-12/h5-6,8,15H,3-4,7H2,1-2H3,(H,13,14)
定義日:2017-06-07
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:N-(3-methyl-2H-indazol-5-yl)butane-1-sulfonamide
7UR
7UR
表記:4-[4-cyano-2-[[(2R)-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
組成式:C24 H21 F N2 O3
SMILES:C[CH](C(=O)Nc1cc(ccc1CCCC(O)=O)C#N)c2ccc(F)c3ccccc23
InChi:InChI=1S/C24H21FN2O3/c1-15(18-11-12-21(25)20-7-3-2-6-19(18)20)24(30)27-22-13-16(14-26)9-10-17(22)5-4-8-23(28)29/h2-3,6-7,9-13,15H,4-5,8H2,1H3,(H,27,30)(H,28,29)/t15-/m1/s1
定義日:2016-12-27
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:4-[4-cyano-2-[[(2~{R})-2-(4-fluoranylnaphthalen-1-yl)propanoyl]amino]phenyl]butanoic acid
JSJ
JSJ
表記:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
組成式:C19 H30 N6 O10 P2 S2
SMILES:C1(OC(C(C1O)O)COP(=O)(O)OP(O)(=O)SSCC2=CC(C)(N(C2(C)C)O)C)n3c4c(nc3)c(ncn4)N
InChi:InChI=1S/C19H30N6O10P2S2/c1-18(2)5-10(19(3,4)25(18)28)7-38-39-37(31,32)35-36(29,30)33-6-11-13(26)14(27)17(34-11)24-9-23-12-15(20)21-8-22-16(12)24/h5,8-9,11,13-14,17,26-28H,6-7H2,1-4H3,(H,29,30)(H,31,32)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1
定義日:2018-09-20
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:5'-O-[(S)-hydroxy{[(S)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosine
91L
91L
表記:1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid
組成式:C15 H9 N O5
SMILES:c1(cc(c3c(c1N)C(c2c(cccc2)C3=O)=O)O)C(O)=O
InChi:InChI=1S/C15H9NO5/c16-12-8(15(20)21)5-9(17)10-11(12)14(19)7-4-2-1-3-6(7)13(10)18/h1-5,17H,16H2,(H,20,21)
定義日:2017-11-30
最終更新日:2018-11-30
公開日:2018-12-05
識別子（ID）:1-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

225946

件を2024-10-09に公開中

PDB statisticsPDBj update infoContact PDBjnumon