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
R3R
R3R
表記: 9-propanoyl-9H-carbazole-3-carbaldehyde, bound form
組成式:C16 H13 N O2
SMILES:CCC(=O)n1c2ccccc2c2cc(C=O)ccc21
InChi:InChI=1S/C16H13NO2/c1-2-16(19)17-14-6-4-3-5-12(14)13-9-11(10-18)7-8-15(13)17/h3-10H,2H2,1H3
定義日:2022-06-16
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:9-propanoyl-9H-carbazole-3-carbaldehyde
R4F
R4F
表記: 1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
組成式:C13 H13 N O2
SMILES:CC(C)C(=O)n1cc(C=O)c2ccccc21
InChi:InChI=1S/C13H13NO2/c1-9(2)13(16)14-7-10(8-15)11-5-3-4-6-12(11)14/h3-9H,1-2H3
定義日:2022-06-16
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde
R4R
R4R
表記:4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
組成式:C24 H27 N3 O2
SMILES:CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C
InChi:InChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3
定義日:2022-06-16
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde
R50
R50
表記: 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form
組成式:C22 H25 N3 O
SMILES:CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1
InChi:InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3
定義日:2022-06-16
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]propan-1-one
IJK
IJK
表記:(8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine
組成式:C19 H29 N9
SMILES:Cn1nc(nc1CCc1nc(NC(C)C)c2nc(C)c(C)n2n1)N1CCCC1
InChi:InChI=1S/C19H29N9/c1-12(2)20-17-18-21-13(3)14(4)28(18)24-15(22-17)8-9-16-23-19(25-26(16)5)27-10-6-7-11-27/h12H,6-11H2,1-5H3,(H,20,22,24)
定義日:2022-01-26
最終更新日:2022-10-07
公開日:2022-10-12
識別子（ID）:(8S)-6,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-(propan-2-yl)imidazo[2,1-f][1,2,4]triazin-4-amine
Z80
Z80
表記:3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine
組成式:C17 H19 Cl N2 S
SMILES:CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13
InChi:InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
別名:Chlorpromazine
定義日:2010-02-24
最終更新日:2022-10-05
識別子（ID）:3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine
WFW
WFW
表記:benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate
組成式:C24 H26 N8 O5
SMILES:O=C(OCc1ccccc1)NC(C)(C)C1=NC(=O)C(O)=C(N1)C(=O)NCCn1ccc2c(N)ncnc21
InChi:InChI=1S/C24H26N8O5/c1-24(2,31-23(36)37-12-14-6-4-3-5-7-14)22-29-16(17(33)21(35)30-22)20(34)26-9-11-32-10-8-15-18(25)27-13-28-19(15)32/h3-8,10,13,33H,9,11-12H2,1-2H3,(H,26,34)(H,31,36)(H2,25,27,28)(H,29,30,35)
定義日:2022-09-07
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:benzyl [2-(6-{[2-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamoyl}-5-hydroxy-4-oxo-1,4-dihydropyrimidin-2-yl)propan-2-yl]carbamate
1LT
1LT
表記:(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
組成式:C19 H22 F3 N5 O2 S
SMILES:O=C(Nc1nc(c(s1)c2ccnc(c2)C(C)(C)C(F)(F)F)C)N3C(C(=O)N)CCC3
InChi:InChI=1S/C19H22F3N5O2S/c1-10-14(11-6-7-24-13(9-11)18(2,3)19(20,21)22)30-16(25-10)26-17(29)27-8-4-5-12(27)15(23)28/h6-7,9,12H,4-5,8H2,1-3H3,(H2,23,28)(H,25,26,29)/t12-/m0/s1
別名:Alpelisib
定義日:2013-03-22
最終更新日:2022-09-30
公開日:2014-04-02
識別子（ID）:(2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide
91I
91I
表記:(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C25 H34 N4 O5
SMILES:CC1(C)C2C(C(=O)NC(CC3CCNC3=O)C(O)C(N)=O)N(CC21)C(=O)CCc1ccccc1
InChi:InChI=1S/C25H34N4O5/c1-25(2)16-13-29(18(30)9-8-14-6-4-3-5-7-14)20(19(16)25)24(34)28-17(21(31)22(26)32)12-15-10-11-27-23(15)33/h3-7,15-17,19-21,31H,8-13H2,1-2H3,(H2,26,32)(H,27,33)(H,28,34)/t15-,16-,17-,19-,20-,21+/m0/s1
定義日:2021-10-04
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:(1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-(3-phenylpropanoyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
99W
99W
表記:(S)-N-((S)-1-imino-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)-4-methyl-2-(2-((2,4,6-trifluorophenyl)amino)acetamido)pentanamide
組成式:C21 H28 F3 N5 O3
SMILES:Fc1cc(F)cc(F)c1NCC(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C21H28F3N5O3/c1-11(2)5-17(21(32)28-14(9-25)6-12-3-4-26-20(12)31)29-18(30)10-27-19-15(23)7-13(22)8-16(19)24/h7-9,11-12,14,17,25,27H,3-6,10H2,1-2H3,(H,26,31)(H,28,32)(H,29,30)/b25-9-/t12-,14-,17-/m0/s1
別名:N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
定義日:2021-10-06
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:N-(2,4,6-trifluorophenyl)glycyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
L4X
L4X
表記:Nalpha-{(2R,4E)-2-[(N-benzylglycyl)amino]-5-phenylpent-4-enoyl}-N,4-dimethyl-L-phenylalaninamide
組成式:C31 H36 N4 O3
SMILES:CNC(=O)C(Cc1ccc(C)cc1)NC(=O)C(C/C=C/c1ccccc1)NC(=O)CNCc1ccccc1
InChi:InChI=1S/C31H36N4O3/c1-23-16-18-25(19-17-23)20-28(30(37)32-2)35-31(38)27(15-9-14-24-10-5-3-6-11-24)34-29(36)22-33-21-26-12-7-4-8-13-26/h3-14,16-19,27-28,33H,15,20-22H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b14-9+/t27-,28+/m1/s1
定義日:2022-02-28
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:Nalpha-{(2R,4E)-2-[(N-benzylglycyl)amino]-5-phenylpent-4-enoyl}-N,4-dimethyl-L-phenylalaninamide
L73
L73
表記:N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide
組成式:C30 H44 N4 O4
SMILES:COc1cc(CC(NC(=O)C(Cc2ccc(cc2)C(C)(C)C)NC(=O)CNCCCC)C(=O)NC)ccc1
InChi:InChI=1S/C30H44N4O4/c1-7-8-16-32-20-27(35)33-26(18-21-12-14-23(15-13-21)30(2,3)4)29(37)34-25(28(36)31-5)19-22-10-9-11-24(17-22)38-6/h9-15,17,25-26,32H,7-8,16,18-20H2,1-6H3,(H,31,36)(H,33,35)(H,34,37)/t25-,26+/m0/s1
定義日:2022-02-28
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:N-butylglycyl-4-tert-butyl-D-phenylalanyl-3-methoxy-N-methyl-L-phenylalaninamide
LU9
LU9
表記:[(2R,3S,4R,5R,6R)-2-[[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-4-[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-oxidanyl-4-[(3S)-3-oxidanyltetradecanoyl]oxy-5-[[(3R)-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate
組成式:C93 H164 N2 O39 P2
SMILES:CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH](CO[CH]2O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](O)CO)C(O)=O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O[P]([O-])([O-])=O)[CH](OC(=O)CCOC(=O)CCCCCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[CH](O[P]([O-])([O-])=O)[CH]1NC(=O)C[CH](O)CCCCCCCCCC
InChi:InChI=1S/C93H168N2O39P2/c1-6-11-16-21-26-30-34-38-43-48-64(99)55-77(108)129-86-78(94-72(103)54-63(98)47-42-37-33-29-24-19-14-9-4)89(134-136(119,120)121)126-70(82(86)111)61-123-88-79(95-73(104)56-65(49-44-39-35-31-27-22-17-12-7-2)125-75(106)51-46-41-36-32-28-23-18-13-8-3)87(128-76(107)52-53-122-74(105)50-45-40-25-20-15-10-5)85(133-135(116,117)118)71(127-88)62-124-92(90(112)113)58-69(81(110)84(131-92)68(102)60-97)130-93(91(114)115)57-66(100)80(109)83(132-93)67(101)59-96/h63-71,78-89,96-102,109-111H,6-62H2,1-5H3,(H,94,103)(H,95,104)(H,112,113)(H,114,115)(H2,116,117,118)(H2,119,120,121)/p-4/t63-,64+,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1
別名:LIPOPOLYSACCHARIDE
定義日:2022-07-12
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-4-[(3~{S})-3-oxidanyltetradecanoyl]oxy-5-[[(3~{R})-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate
OZU
OZU
表記:~{N}-pyridin-3-ylpropanamide
組成式:C8 H10 N2 O
SMILES:CCC(=O)Nc1cccnc1
InChi:InChI=1S/C8H10N2O/c1-2-8(11)10-7-4-3-5-9-6-7/h3-6H,2H2,1H3,(H,10,11)
定義日:2022-09-28
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:~{N}-pyridin-3-ylpropanamide
AU0
AU0
表記:Caylin-1
組成式:C30 H28 Cl4 N4 O4
SMILES:COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)c(Cl)c4)c5ccc(Cl)c(Cl)c5
InChi:InChI=1S/C30H28Cl4N4O4/c1-16(2)42-25-14-19(41-3)6-7-20(25)29-36-27(17-4-8-21(31)23(33)12-17)28(18-5-9-22(32)24(34)13-18)38(29)30(40)37-11-10-35-26(39)15-37/h4-9,12-14,16,27-28H,10-11,15H2,1-3H3,(H,35,39)/t27-,28+/m0/s1
別名:4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
定義日:2021-12-01
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:4-[[(4~{S},5~{R})-4,5-bis(3,4-dichlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
87A
87A
表記:N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide
組成式:C49 H58 F N9 O7 S
SMILES:FC1(CC1)C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(cc1OCCOc1ccc(CN2CCN(CC2)c2cc(nnc2N)c2ccccc2O)cc1)c1scnc1C)C(C)(C)C
InChi:InChI=1S/C49H58FN9O7S/c1-30-42(67-29-53-30)32-11-12-33(26-52-45(62)39-24-34(60)28-59(39)46(63)43(48(2,3)4)54-47(64)49(50)15-16-49)41(23-32)66-22-21-65-35-13-9-31(10-14-35)27-57-17-19-58(20-18-57)38-25-37(55-56-44(38)51)36-7-5-6-8-40(36)61/h5-14,23,25,29,34,39,43,60-61H,15-22,24,26-28H2,1-4H3,(H2,51,56)(H,52,62)(H,54,64)/t34-,39+,43-/m1/s1
別名:ACBi1
定義日:2021-09-09
最終更新日:2022-09-30
公開日:2022-10-05
識別子（ID）:N-(1-fluorocyclopropane-1-carbonyl)-3-methyl-L-valyl-(4R)-N-{[2-{2-[4-({4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}methyl)phenoxy]ethoxy}-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-4-hydroxy-L-prolinamide
R28
R28
表記:propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
組成式:C32 H41 N7 O4
SMILES:CCC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)c(OC)cc1N(C)CCN(C)C
InChi:InChI=1S/C32H41N7O4/c1-9-29(40)34-24-16-25(28(42-8)17-27(24)38(6)15-14-37(4)5)35-32-33-18-22(31(41)43-20(2)3)30(36-32)23-19-39(7)26-13-11-10-12-21(23)26/h10-13,16-20H,9,14-15H2,1-8H3,(H,34,40)(H,33,35,36)
別名:Mobocertinib, bound form
定義日:2020-08-26
最終更新日:2022-09-28
公開日:2022-02-23
識別子（ID）:propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
R2E
R2E
表記:1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
組成式:C23 H23 Cl2 F N4 O3
SMILES:CCC(=O)N1CCC(CC1)Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC
InChi:InChI=1S/C23H23Cl2FN4O3/c1-3-20(31)30-8-6-13(7-9-30)33-19-10-14-17(11-18(19)32-2)27-12-28-23(14)29-16-5-4-15(24)21(25)22(16)26/h4-5,10-13H,3,6-9H2,1-2H3,(H,27,28,29)
別名:Poziotinib, bound form
定義日:2020-08-26
最終更新日:2022-09-28
公開日:2022-02-23
識別子（ID）:1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
Z9A
Z9A
表記:methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
組成式:C18 H24 Br N3 O5
SMILES:Brc1ccc(CCCC(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)OC)cc1
InChi:InChI=1S/C18H24BrN3O5/c1-11(18(26)27-2)21-17(25)14(10-15(20)23)22-16(24)5-3-4-12-6-8-13(19)9-7-12/h6-9,11,14H,3-5,10H2,1-2H3,(H2,20,23)(H,21,25)(H,22,24)/t11-,14+/m0/s1
定義日:2021-04-13
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:methyl N~2~-[4-(4-bromophenyl)butanoyl]-D-asparaginyl-L-alaninate
I1A
I1A
表記:dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate
組成式:C23 H29 N O6
SMILES:COC(=O)C(CC=C)(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OC
InChi:InChI=1S/C23H29NO6/c1-8-13-23(19(25)28-6,20(26)29-7)14-17-15(2)24(21(27)30-22(3,4)5)18-12-10-9-11-16(17)18/h8-12H,1,13-14H2,2-7H3
定義日:2022-05-30
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate
NB3
NB3
表記:~{N}-[(1-methylindazol-3-yl)methyl]propanamide
組成式:C12 H15 N3 O
SMILES:CCC(=O)NCc1nn(C)c2ccccc12
InChi:InChI=1S/C12H15N3O/c1-3-12(16)13-8-10-9-6-4-5-7-11(9)15(2)14-10/h4-7H,3,8H2,1-2H3,(H,13,16)
別名:N-[(1-methylindazol-3-yl)methyl]prop-2-enamide (precursor)
定義日:2022-08-16
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:~{N}-[(1-methylindazol-3-yl)methyl]propanamide
NX0
NX0
表記:1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one
組成式:C10 H12 N2 O2
SMILES:CCC(=O)N1CCOc2ncccc12
InChi:InChI=1S/C10H12N2O2/c1-2-9(13)12-6-7-14-10-8(12)4-3-5-11-10/h3-5H,2,6-7H2,1H3
別名:1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)prop-2-en-1-one (precursor)
定義日:2022-08-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one
NXI
NXI
表記:~{N}-(1~{H}-indazol-5-ylmethyl)propanamide
組成式:C11 H13 N3 O
SMILES:CCC(=O)NCc1ccc2[nH]ncc2c1
InChi:InChI=1S/C11H13N3O/c1-2-11(15)12-6-8-3-4-10-9(5-8)7-13-14-10/h3-5,7H,2,6H2,1H3,(H,12,15)(H,13,14)
別名:N-(1H-indazol-5-ylmethyl)prop-2-enamide (precursor)
定義日:2022-08-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:~{N}-(1~{H}-indazol-5-ylmethyl)propanamide
NY0
NY0
表記:1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one
組成式:C11 H12 N2 O2
SMILES:CCC(=O)N1CC(=Nc2ccccc12)O
InChi:InChI=1S/C11H12N2O2/c1-2-11(15)13-7-10(14)12-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3,(H,12,14)
別名:4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one (precursor)
定義日:2022-08-24
最終更新日:2022-09-23
公開日:2022-09-28
識別子（ID）:1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one
WIO
WIO
表記:(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
組成式:C24 H36 F N3 O9 S
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Oc1cccc(F)c1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H36FN3O9S/c1-14(2)10-18(28-23(32)36-13-24(3,4)37-17-7-5-6-16(25)12-17)21(30)27-19(22(31)38(33,34)35)11-15-8-9-26-20(15)29/h5-7,12,14-15,18-19,22,31H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22+/m0/s1
定義日:2022-09-13
最終更新日:2022-09-16
公開日:2022-09-21
識別子（ID）:(1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

222415

件を2024-07-10に公開中

PDB statisticsPDBj update infoContact PDBjnumon