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
K6S
K6S
表記:N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide
組成式:C17 H28 N2 O
SMILES:N(CCCNC(C)(C)C)C(c1cc(C(C)C)ccc1)=O
InChi:InChI=1S/C17H28N2O/c1-13(2)14-8-6-9-15(12-14)16(20)18-10-7-11-19-17(3,4)5/h6,8-9,12-13,19H,7,10-11H2,1-5H3,(H,18,20)
定義日:2018-11-01
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide
KDQ
KDQ
表記:(2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide
組成式:C22 H26 Cl N3 O5 S
SMILES:OCc1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)CN[S](=O)(=O)Cc3ccccc3
InChi:InChI=1S/C22H26ClN3O5S/c23-19-9-8-17(14-27)18(11-19)12-24-22(29)20-7-4-10-26(20)21(28)13-25-32(30,31)15-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,20,25,27H,4,7,10,12-15H2,(H,24,29)/t20-/m0/s1
定義日:2019-05-14
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:(2~{S})-~{N}-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide
KDY
KDY
表記:2-(1H-indol-4-yl)ethan-1-amine
組成式:C10 H12 N2
SMILES:C(Cc2c1ccnc1ccc2)N
InChi:InChI=1S/C10H12N2/c11-6-4-8-2-1-3-10-9(8)5-7-12-10/h1-3,5,7,12H,4,6,11H2
定義日:2018-11-27
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:2-(1H-indol-4-yl)ethan-1-amine
KT2
KT2
表記:2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
組成式:C21 H25 N9 O13 P2
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6ccc7c(N)ncnc67
InChi:InChI=1S/C21H25N9O13P2/c22-15-7-1-2-29(16(7)25-5-24-15)19-12(32)13-9(41-19)4-39-45(36,37)43-14-11(31)8(3-38-44(34,35)42-13)40-20(14)30-6-26-10-17(30)27-21(23)28-18(10)33/h1-2,5-6,8-9,11-14,19-20,31-32H,3-4H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,27,28,33)/t8-,9-,11-,12-,13-,14-,19-,20-/m1/s1
定義日:2019-06-20
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one
KT8
KT8
表記:2'3'-cyclic-GMP-2'F-2'dAMP
組成式:C20 H23 F N10 O12 P2
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cnc7c(N)ncnc67
InChi:InChI=1S/C20H23FN10O12P2/c21-8-12-7(41-18(8)30-4-26-9-14(22)24-3-25-15(9)30)2-39-45(36,37)43-13-11(32)6(1-38-44(34,35)42-12)40-19(13)31-5-27-10-16(31)28-20(23)29-17(10)33/h3-8,11-13,18-19,32H,1-2H2,(H,34,35)(H,36,37)(H2,22,24,25)(H3,23,28,29,33)/t6-,7-,8-,11-,12-,13-,18-,19-/m1/s1
定義日:2019-06-20
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-8-(6-aminopurin-9-yl)-9-fluoranyl-3,12,18-tris(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-2-azanyl-1~{H}-purin-6-one
KUW
KUW
表記:2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid
組成式:C24 H27 Cl N4 O5 S
SMILES:CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3CCN(CC3)c4ncc(CC(O)=O)cc4Cl
InChi:InChI=1S/C24H27ClN4O5S/c1-15(2)29-24(32)21(22(35(29,33)34)17-6-4-3-5-7-17)27-18-8-10-28(11-9-18)23-19(25)12-16(14-26-23)13-20(30)31/h3-7,12,14-15,18,27H,8-11,13H2,1-2H3,(H,30,31)
定義日:2019-06-28
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid
KUY
KUY
表記:5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
組成式:C20 H23 F2 N7 O S
SMILES:n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N)C
InChi:InChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1
定義日:2019-01-17
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
KVK
KVK
表記:6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide
組成式:C21 H28 N4 O5 S2
SMILES:CC(C)N1[CH](O)C(=C(c2ccccc2)[S]1(=O)=O)NCCCCc3cccc(n3)[S](N)(=O)=O
InChi:InChI=1S/C21H28N4O5S2/c1-15(2)25-21(26)19(20(32(25,29)30)16-9-4-3-5-10-16)23-14-7-6-11-17-12-8-13-18(24-17)31(22,27)28/h3-5,8-10,12-13,15,21,23,26H,6-7,11,14H2,1-2H3,(H2,22,27,28)/t21-/m0/s1
定義日:2019-06-29
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:6-[4-[[3-oxidanyl-1,1-bis(oxidanylidene)-5-phenyl-2-propan-2-yl-3~{H}-1,2-thiazol-4-yl]amino]butyl]pyridine-2-sulfonamide
KVM
KVM
表記:[(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid
組成式:C4 H6 N O6 P
SMILES:OP(O)(=O)C1CC(N(O)C1=O)=O
InChi:InChI=1S/C4H6NO6P/c6-3-1-2(12(9,10)11)4(7)5(3)8/h2,8H,1H2,(H2,9,10,11)/t2-/m0/s1
定義日:2019-01-18
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:[(3S)-1-hydroxy-2,5-dioxopyrrolidin-3-yl]phosphonic acid
H6N
H6N
表記:Protocatechuic aldehyde
組成式:C7 H6 O3
SMILES:Oc1ccc(C=O)cc1O
InChi:InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
定義日:2018-11-18
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:3,4-bis(oxidanyl)benzaldehyde
OVM
OVM
表記:3-methoxybenzoic acid
組成式:C8 H8 O3
SMILES:C(O)(c1cccc(c1)OC)=O
InChi:InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
定義日:2019-07-09
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:3-methoxybenzoic acid
OVP
OVP
表記:3-(methylsulfanyl)benzoic acid
組成式:C8 H8 O2 S
SMILES:CSc1cccc(c1)C(O)=O
InChi:InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
定義日:2019-07-09
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:3-(methylsulfanyl)benzoic acid
OVV
OVV
表記:3-methylbenzoic acid
組成式:C8 H8 O2
SMILES:Cc1cccc(c1)C(O)=O
InChi:InChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
定義日:2019-07-10
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:3-methylbenzoic acid
OW4
OW4
表記:3-(methylamino)benzoic acid
組成式:C8 H9 N O2
SMILES:CNc1cccc(c1)C(O)=O
InChi:InChI=1S/C8H9NO2/c1-9-7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
定義日:2019-07-11
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:3-(methylamino)benzoic acid
OW7
OW7
表記:3-ethoxybenzoic acid
組成式:C9 H10 O3
SMILES:C(c1cccc(c1)OCC)(O)=O
InChi:InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
定義日:2019-07-11
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:3-ethoxybenzoic acid
OWA
OWA
表記:methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate
組成式:C8 H13 N O3
SMILES:C1(N(C)CC(CC(OC)=O)C1)=O
InChi:InChI=1S/C8H13NO3/c1-9-5-6(3-7(9)10)4-8(11)12-2/h6H,3-5H2,1-2H3/t6-/m1/s1
定義日:2019-07-11
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:methyl [(3R)-1-methyl-5-oxopyrrolidin-3-yl]acetate
OZP
OZP
表記:9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine
組成式:C24 H32 N8 O6
SMILES:c12c(ncnc1n(cn2)C4C(C(C(CN(CCC(N)C(O)=O)CCCc3cccc(c3)C(N)=O)O4)O)O)N
InChi:InChI=1S/C24H32N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,2,4,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23-/m0/s1
定義日:2019-07-22
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:9-(5-{[(3S)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)propyl]amino}-5-deoxy-alpha-D-ribofuranosyl)-9H-purin-6-amine
P0V
P0V
表記:9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine
組成式:C24 H28 N8 O6
SMILES:c1c(cccc1C#CCN(CC4C(C(C(n3c2ncnc(c2nc3)N)O4)O)O)CCC(N)C(O)=O)C(N)=O
InChi:InChI=1S/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16-,18+,19+,23+/m1/s1
定義日:2019-07-22
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:9-(5-{[(3R)-3-amino-3-carboxypropyl][3-(3-carbamoylphenyl)prop-2-yn-1-yl]amino}-5-deoxy-alpha-D-lyxofuranosyl)-9H-purin-6-amine
F1W
F1W
表記:4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
組成式:C25 H34 N4 O2 S
SMILES:CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(cc2)C(C)(C)C)cc1
InChi:InChI=1S/C25H34N4O2S/c1-25(2,3)19-11-9-18(10-12-19)23(31)28-24(32)27-21-15-13-20(14-16-21)26-22(30)8-6-7-17-29(4)5/h9-16H,6-8,17H2,1-5H3,(H,26,30)(H2,27,28,31,32)
定義日:2018-05-17
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:4-~{tert}-butyl-~{N}-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
QLN
QLN
表記:3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid
組成式:C25 H16 N2 O3
SMILES:OC(=O)c1cccc(c1)N2C(=O)c3ccccc3N=C2C=Cc4ccc(cc4)C#C
InChi:InChI=1S/C25H16N2O3/c1-2-17-10-12-18(13-11-17)14-15-23-26-22-9-4-3-8-21(22)24(28)27(23)20-7-5-6-19(16-20)25(29)30/h1,3-16H,(H,29,30)/b15-14+
定義日:2018-12-18
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:3-[2-[(~{E})-2-(4-ethynylphenyl)ethenyl]-4-oxidanylidene-quinazolin-3-yl]benzoic acid
NKJ
NKJ
表記:(19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one
組成式:C19 H19 N5 O2
SMILES:c3cc4NC(=O)c1ccccc1OCCCC(C)n2c(nnc2)c(c3)n4
InChi:InChI=1S/C19H19N5O2/c1-13-6-5-11-26-16-9-3-2-7-14(16)19(25)22-17-10-4-8-15(21-17)18-23-20-12-24(13)18/h2-4,7-10,12-13H,5-6,11H2,1H3,(H,21,22,25)/t13-/m0/s1
定義日:2019-05-16
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:(19S)-19-methyl-16,17,18,19-tetrahydro-8,4-(azeno)[1,2,4]triazolo[4,3-f][1,6,13]benzoxadiazacyclohexadecin-10(9H)-one
MVE
MVE
表記:cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
組成式:C30 H40 N6 O2
SMILES:CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cn4nccc(N5CCN(CC5)C(=O)C6CC6)c4c3
InChi:InChI=1S/C30H40N6O2/c1-4-38-30(10-13-33(14-11-30)22(2)3)25-7-8-26(31-20-25)24-19-28-27(9-12-32-36(28)21-24)34-15-17-35(18-16-34)29(37)23-5-6-23/h7-9,12,19-23H,4-6,10-11,13-18H2,1-3H3
定義日:2019-10-24
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
4FQ
4FQ
表記:4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid
組成式:C28 H25 N5 O8 S2
SMILES:CC(C)C(c2c1n(cccc1)nc2Cc3cccc(c3)N=Nc5ccc4c(S(O)(=O)=O)cc(c(c4c5O)N)S(O)(=O)=O)=O
InChi:InChI=1S/C28H25N5O8S2/c1-15(2)27(34)25-20(32-33-11-4-3-8-21(25)33)13-16-6-5-7-17(12-16)30-31-19-10-9-18-22(42(36,37)38)14-23(43(39,40)41)26(29)24(18)28(19)35/h3-12,14-15,35H,13,29H2,1-2H3,(H,36,37,38)(H,39,40,41)/b31-30+
定義日:2015-03-17
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid
AWL
AWL
表記:1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone
組成式:C22 H29 Cl N2 O
SMILES:Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
InChi:InChI=1S/C22H29ClN2O/c1-15-2-3-19(23)11-20(15)24-4-6-25(7-5-24)21(26)22-12-16-8-17(13-22)10-18(9-16)14-22/h2-3,11,16-18H,4-10,12-14H2,1H3/t16-,17+,18-,22-
定義日:2018-11-30
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone
AWO
AWO
表記:N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea
組成式:C25 H25 N9 O2 S
SMILES:C=5N(C=CN(c4cc(Nc3ncc(c1ccc(cc1)NC(Nc2cc(CC)on2)=O)s3)ncn4)C=5)CC
InChi:InChI=1S/C25H25N9O2S/c1-3-19-13-22(32-36-19)30-24(35)29-18-7-5-17(6-8-18)20-15-26-25(37-20)31-21-14-23(28-16-27-21)34-11-9-33(4-2)10-12-34/h5-16H,3-4H2,1-2H3,(H,26,27,28,31)(H2,29,30,32,35)
定義日:2018-12-04
最終更新日:2019-11-22
公開日:2019-11-27
識別子（ID）:N-(5-ethyl-1,2-oxazol-3-yl)-N'-[4-(2-{[6-(4-ethylpyrazin-1(4H)-yl)pyrimidin-4-yl]amino}-1,3-thiazol-5-yl)phenyl]urea

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon