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7E4
7E4
表記:11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
組成式:C33 H34 N4 O2
SMILES:OC(=O)CCCCCCCCC#Cc1ccc2C[CH](Cc2c1)Nc3nc(nc4ccccc34)c5cccnc5
InChi:InChI=1S/C33H34N4O2/c38-31(39)16-8-6-4-2-1-3-5-7-12-24-17-18-25-21-28(22-27(25)20-24)35-33-29-14-9-10-15-30(29)36-32(37-33)26-13-11-19-34-23-26/h9-11,13-15,17-20,23,28H,1-6,8,16,21-22H2,(H,38,39)(H,35,36,37)/t28-/m0/s1
定義日:2016-10-13
最終更新日:2024-09-27
公開日:2017-10-25
識別子（ID）:11-[(2~{S})-2-[(2-pyridin-3-ylquinazolin-4-yl)amino]-2,3-dihydro-1~{H}-inden-5-yl]undec-10-ynoic acid
38X
38X
表記:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
組成式:C37 H46 N4 O5
SMILES:O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)CC5CCCCC5
InChi:InChI=1S/C37H46N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h7-10,13-16,20,22,24-25,32-33,38,42H,4-6,11-12,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
定義日:2014-07-09
最終更新日:2024-09-27
公開日:2014-07-23
識別子（ID）:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-L-tryptophanamide
7EP
7EP
表記:(2R,4S)-2-[(1R)-1-{[(2,6-dimethoxyphenyl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
組成式:C17 H22 N2 O6 S
SMILES:O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c2c(OC)cccc2OC
InChi:InChI=1S/C17H22N2O6S/c1-17(2)13(16(22)23)19-15(26-17)9(8-20)18-14(21)12-10(24-3)6-5-7-11(12)25-4/h5-9,13,15,19H,1-4H3,(H,18,21)(H,22,23)/t9-,13+,15-/m1/s1
別名:methicillin, bound form
定義日:2010-06-28
最終更新日:2024-09-27
識別子（ID）:(2R,4S)-2-{(1R)-1-[(2,6-dimethoxybenzoyl)amino]-2-oxoethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
7F1
7F1
表記:(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
組成式:C36 H46 N6 O6 S
SMILES:CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)(=O)=O
InChi:InChI=1S/C36H46N6O6S/c1-24(2)18-32(35(44)39-27(12-17-49(3,46)47)19-25-21-37-30-10-6-4-8-28(25)30)41-36(45)33(40-34(43)23-42-13-15-48-16-14-42)20-26-22-38-31-11-7-5-9-29(26)31/h4-12,17,21-22,24,27,32-33,37-38H,13-16,18-20,23H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t27-,32+,33+/m1/s1
定義日:2015-11-04
最終更新日:2024-09-27
公開日:2016-03-02
識別子（ID）:(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
7F2
7F2
表記:(2R)-octane-1,2-diol
組成式:C8 H18 O2
SMILES:CCCCCCC(CO)O
InChi:InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3/t8-/m1/s1
定義日:2016-10-17
最終更新日:2024-09-27
公開日:2017-10-11
識別子（ID）:(2R)-octane-1,2-diol
7F6
7F6
表記:(1R,2R)-1,2-diphenylethane-1,2-diol
組成式:C14 H14 O2
SMILES:C(C(c1ccccc1)O)(O)c2ccccc2
InChi:InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14-/m1/s1
別名:cis-stilbene epoxide, bound form
定義日:2016-10-17
最終更新日:2024-09-27
公開日:2017-10-11
識別子（ID）:(1R,2R)-1,2-diphenylethane-1,2-diol
39V
39V
表記:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
組成式:C37 H40 N4 O5
SMILES:O=C(C(C)CO)C(NC(=O)C(NC(=O)C(NC(=O)C2=C(c1ccccc1C2)C)C)Cc4c3ccccc3nc4)Cc5ccccc5
InChi:InChI=1S/C37H40N4O5/c1-22(21-42)34(43)32(17-25-11-5-4-6-12-25)40-37(46)33(19-27-20-38-31-16-10-9-15-29(27)31)41-35(44)24(3)39-36(45)30-18-26-13-7-8-14-28(26)23(30)2/h4-16,20,22,24,32-33,38,42H,17-19,21H2,1-3H3,(H,39,45)(H,40,46)(H,41,44)/t22-,24-,32+,33+/m1/s1
定義日:2014-07-13
最終更新日:2024-09-27
公開日:2014-07-23
識別子（ID）:N-[(3-methyl-1H-inden-2-yl)carbonyl]-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-L-tryptophanamide
7FA
7FA
表記:methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
組成式:C19 H34 F O2 P
SMILES:C(CCCCC=C/CC=C/CC=C/CCCCC)P(F)(OC)=O
InChi:InChI=1S/C19H34FO2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(20,21)22-2/h7-8,10-11,13-14H,3-6,9,12,15-19H2,1-2H3/b8-7?,11-10-,14-13-/t23-/m1/s1
定義日:2011-09-14
最終更新日:2024-09-27
識別子（ID）:methyl (R)-(6Z,9Z,12Z)-octadeca-6,9,12-trien-1-ylphosphonofluoridate
7FB
7FB
表記:(2R)-hexane-1,2-diol
組成式:C6 H14 O2
SMILES:OCC(CCCC)O
InChi:InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m1/s1
定義日:2016-10-18
最終更新日:2024-09-27
公開日:2016-11-02
識別子（ID）:(2R)-hexane-1,2-diol
39Y
39Y
表記:(2E,5S)-5-methylhept-2-enoic acid
組成式:C8 H14 O2
SMILES:O=C(O)/C=C/CC(CC)C
InChi:InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1
定義日:2014-07-14
最終更新日:2024-09-27
公開日:2014-10-08
識別子（ID）:(2E,5S)-5-methylhept-2-enoic acid
3A0
3A0
表記:(2S,4S)-4-methylpiperidine-2-carboxylic acid
組成式:C7 H13 N O2
SMILES:O=C(O)C1NCCC(C)C1
InChi:InChI=1S/C7H13NO2/c1-5-2-3-8-6(4-5)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/t5-,6-/m0/s1
定義日:2014-07-14
最終更新日:2024-09-27
公開日:2014-10-08
識別子（ID）:(2S,4S)-4-methylpiperidine-2-carboxylic acid
3A5
3A5
表記:(2Z,4S)-3-AZA-5-CARBOXYL-2-METHYL-4(METHYLCARBOXY)PENT-2-ENOYL
組成式:C8 H11 N O6
SMILES:O=C(OC)C(/N=C(/C(=O)O)C)CC(=O)O
InChi:InChI=1S/C8H11NO6/c1-4(7(12)13)9-5(3-6(10)11)8(14)15-2/h5H,3H2,1-2H3,(H,10,11)(H,12,13)/b9-4+/t5-/m0/s1
定義日:2012-03-28
最終更新日:2024-09-27
公開日:2012-10-26
識別子（ID）:(3S)-3-[(E)-(1-carboxyethylidene)amino]-4-methoxy-4-oxobutanoic acid (non-preferred name)
3AH
3AH
表記:[HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE
組成式:C8 H11 N7 O2
SMILES:O=C(O)C(N)Cc2ncn(c1nc(nn1)N)c2
InChi:InChI=1S/C8H11N7O2/c9-5(6(16)17)1-4-2-15(3-11-4)8-12-7(10)13-14-8/h2-3,5H,1,9H2,(H,16,17)(H3,10,12,13,14)/t5-/m0/s1
定義日:1999-12-01
最終更新日:2024-09-27
識別子（ID）:1-(3-amino-1H-1,2,4-triazol-5-yl)-L-histidine
9FZ
9FZ
表記:(2~{S})-2-azanyl-5-(4-methyl-1,2,3-triazol-1-yl)pentanoic acid
組成式:C8 H14 N4 O2
SMILES:Cc1cn(CCC[CH](N)C(O)=O)nn1
InChi:InChI=1S/C8H14N4O2/c1-6-5-12(11-10-6)4-2-3-7(9)8(13)14/h5,7H,2-4,9H2,1H3,(H,13,14)/t7-/m0/s1
定義日:2017-05-17
最終更新日:2024-09-27
公開日:2017-08-30
識別子（ID）:(2~{S})-2-azanyl-5-(4-methyl-1,2,3-triazol-1-yl)pentanoic acid
9G2
9G2
表記:(2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid
組成式:C9 H16 N4 O2
SMILES:CCc1cn(CCC[CH](N)C(O)=O)nn1
InChi:InChI=1S/C9H16N4O2/c1-2-7-6-13(12-11-7)5-3-4-8(10)9(14)15/h6,8H,2-5,10H2,1H3,(H,14,15)/t8-/m0/s1
定義日:2017-05-17
最終更新日:2024-09-27
公開日:2017-08-30
識別子（ID）:(2~{S})-2-azanyl-5-(4-ethyl-1,2,3-triazol-1-yl)pentanoic acid
3AZ
3AZ
表記:3-(aminomethyl)benzoic acid
組成式:C8 H9 N O2
SMILES:O=C(O)c1cccc(c1)CN
InChi:InChI=1S/C8H9NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H,10,11)
定義日:2010-10-14
最終更新日:2024-09-27
識別子（ID）:3-(aminomethyl)benzoic acid
9GE
9GE
表記:(~{E})-13-methyltetradec-2-enoic acid
組成式:C15 H28 O2
SMILES:CC(C)CCCCCCCCCC=CC(O)=O
InChi:InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h11,13-14H,3-10,12H2,1-2H3,(H,16,17)/b13-11+
定義日:2017-05-18
最終更新日:2024-09-27
公開日:2017-11-15
識別子（ID）:(~{E})-13-methyltetradec-2-enoic acid
9GI
9GI
表記:benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
組成式:C33 H51 N5 O7
SMILES:CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NN(CC1CCNC1=O)C(=O)CC
InChi:InChI=1S/C33H51N5O7/c1-6-27(39)38(20-25-17-18-34-29(25)40)37-30(41)26(19-23-13-9-7-10-14-23)35-31(42)28(22(2)45-33(3,4)5)36-32(43)44-21-24-15-11-8-12-16-24/h8,11-12,15-16,22-23,25-26,28H,6-7,9-10,13-14,17-21H2,1-5H3,(H,34,40)(H,35,42)(H,36,43)(H,37,41)/t22-,25+,26+,28+/m1/s1
定義日:2021-10-13
最終更新日:2024-09-27
公開日:2023-04-12
識別子（ID）:benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name)
3BC
3BC
表記:TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3-(CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10-PHENYL-2,6,9,12-TETRAAZATRIDECAN-1 -OYL]-6,6-DIMETHYL-3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
組成式:C38 H56 N6 O8
SMILES:O=C(N4C(C(=O)NC(C(=O)C(=O)NCC(=O)NC(c1ccccc1)C(=O)N(C)C)CC2CC2)C3C(C)(C3C4)C)C(NC(=O)OC(C)(C)C)C(C)(C)C
InChi:InChI=1S/C38H56N6O8/c1-36(2,3)30(42-35(51)52-37(4,5)6)34(50)44-20-23-26(38(23,7)8)28(44)31(47)40-24(18-21-16-17-21)29(46)32(48)39-19-25(45)41-27(33(49)43(9)10)22-14-12-11-13-15-22/h11-15,21,23-24,26-28,30H,16-20H2,1-10H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t23-,24-,26-,27-,28-,30+/m0/s1
別名:N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE
定義日:2006-01-20
最終更新日:2024-09-27
識別子（ID）:tert-butyl [(1S)-1-{[(1R,2S,5S)-2-({(1S)-1-(cyclopropylmethyl)-3-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-2,3-dioxopropyl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl}-2,2-dimethylpropyl]carbamate
9GU
9GU
表記:(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
組成式:C14 H14 F3 N5 O
SMILES:C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3
InChi:InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2
定義日:2018-04-20
最終更新日:2024-09-27
公開日:2018-11-21
識別子（ID）:(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
3BL
3BL
表記:(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
組成式:C29 H34 N4 O2
SMILES:O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5
InChi:InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1
定義日:2014-07-18
最終更新日:2024-09-27
公開日:2015-02-18
識別子（ID）:(2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
9HA
9HA
表記:benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
組成式:C30 H47 N5 O7
SMILES:CC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1
InChi:InChI=1S/C30H47N5O7/c1-20(42-30(3,4)5)26(33-29(40)41-19-23-14-10-7-11-15-23)28(39)32-24(18-22-12-8-6-9-13-22)27(38)34-35(21(2)36)17-16-25(31)37/h7,10-11,14-15,20,22,24,26H,6,8-9,12-13,16-19H2,1-5H3,(H2,31,37)(H,32,39)(H,33,40)(H,34,38)/t20-,24+,26+/m1/s1
定義日:2021-10-13
最終更新日:2024-09-27
公開日:2023-04-12
識別子（ID）:benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name)
9HB
9HB
表記:Dimethyl fumarate
組成式:C6 H10 O4
SMILES:COC(=O)CCC(=O)OC
InChi:InChI=1S/C6H10O4/c1-9-5(7)3-4-6(8)10-2/h3-4H2,1-2H3
定義日:2017-05-19
最終更新日:2024-09-27
公開日:2018-05-30
識別子（ID）:dimethyl butanedioate
9HC
9HC
表記:[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate
組成式:C16 H15 Br N O6 P
SMILES:Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O
InChi:InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2
定義日:2015-12-17
最終更新日:2024-09-27
公開日:2016-03-02
識別子（ID）:[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate
3BV
3BV
表記:N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
組成式:C40 H61 N5 O7
SMILES:O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)C(C)CO)Cc1ccccc1)CC(C)C)CCc2ccccc2)CN3CCOCC3
InChi:InChI=1S/C40H61N5O7/c1-27(2)22-33(37(48)29(5)26-46)42-40(51)35(24-31-14-10-7-11-15-31)44-39(50)34(23-28(3)4)43-38(49)32(17-16-30-12-8-6-9-13-30)41-36(47)25-45-18-20-52-21-19-45/h6-15,27-29,32-35,37,46,48H,16-26H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50)/t29-,32+,33+,34+,35+,37+/m1/s1
別名:CARFILZOMIB, bound form
定義日:2014-07-23
最終更新日:2024-09-27
公開日:2015-02-04
識別子（ID）:N-{(2S)-2-[(morpholin-4-ylacetyl)amino]-4-phenylbutanoyl}-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide

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件を2025-10-22に公開中

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