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0GG
0GG
表記:3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine
組成式:C12 H16 N2 O5
SMILES:O=C(O)C(N)CNC(=O)Cc1cc(OC)c(O)cc1
InChi:InChI=1S/C12H16N2O5/c1-19-10-4-7(2-3-9(10)15)5-11(16)14-6-8(13)12(17)18/h2-4,8,15H,5-6,13H2,1H3,(H,14,16)(H,17,18)/t8-/m1/s1
定義日:2012-08-10
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine
B26
B26
表記:N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide
組成式:C42 H45 Br F2 I N6 O11 P
SMILES:Brc4ccc(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CNC(=O)Cc1ccc(O)c(OC)c1)CCCNC(=O)c2cccc(I)c2)Cc3ccc(cc3)C(F)(F)P(=O)(O)O)cc4C
InChi:InChI=1S/C42H45BrF2IN6O11P/c1-23-17-27(11-14-30(23)43)39(57)51-32(18-24-8-12-28(13-9-24)42(44,45)64(60,61)62)41(59)50-31(7-4-16-48-38(56)26-5-3-6-29(46)21-26)40(58)52-33(37(47)55)22-49-36(54)20-25-10-15-34(53)35(19-25)63-2/h3,5-6,8-15,17,19,21,31-33,53H,4,7,16,18,20,22H2,1-2H3,(H2,47,55)(H,48,56)(H,49,54)(H,50,59)(H,51,57)(H,52,58)(H2,60,61,62)/t31-,32-,33+/m0/s1
定義日:2012-08-10
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:N-(4-bromo-3-methylbenzoyl)-4-[difluoro(phosphono)methyl]-L-phenylalanyl-N~5~-(3-iodobenzoyl)-L-ornithyl-3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alaninamide
09Z
09Z
表記:[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
組成式:C12 H14 N4 O S
SMILES:O=C(c1sc(nc1N)NC(C)C)c2cccnc2
InChi:InChI=1S/C12H14N4OS/c1-7(2)15-12-16-11(13)10(18-12)9(17)8-4-3-5-14-6-8/h3-7H,13H2,1-2H3,(H,15,16)
定義日:2011-04-18
最終更新日:2012-10-26
公開日:2012-10-26
識別子（ID）:[4-amino-2-(propan-2-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
ZMK
ZMK
表記:methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate
組成式:C19 H35 N2 O10 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCC(=O)OC
InChi:InChI=1S/C19H35N2O10PS/c1-19(2,13-31-32(27,28)29)17(25)18(26)21-10-9-14(22)20-11-12-33-16(24)8-6-4-5-7-15(23)30-3/h17,25H,4-13H2,1-3H3,(H,20,22)(H,21,26)(H2,27,28,29)/t17-/m1/s1
定義日:2012-05-01
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:methyl 7-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxoheptanoate
CAJ
CAJ
表記:ethyl 5-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]pentanoate
組成式:C26 H44 N7 O18 P3
SMILES:O=C(OCC)CCCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C26H44N7O18P3/c1-4-46-17(35)7-5-6-9-28-16(34)8-10-29-24(38)21(37)26(2,3)12-48-54(44,45)51-53(42,43)47-11-15-20(50-52(39,40)41)19(36)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,36-37H,4-12H2,1-3H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20-,21+,25-/m1/s1
定義日:2012-05-23
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:ethyl (3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3,5-diphosphaicosan-20-oate 3,5-dioxide (non-preferred name)
0UK
0UK
表記:3-[(1R,2R,3R,5R,6S,7R,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12,17,22-octahydrocorrin-7-yl]propanoic acid
組成式:C45 H62 N4 O14
SMILES:C[CH]1[CH]2NC(=CC3=NC(=C(C)C4=N[C](C)([CH]5N=C1[C](C)(CCC(O)=O)[CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O)C(C)(C)[CH]2CCC(O)=O
InChi:InChI=1S/C45H62N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,21,23-26,36,40,47H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b28-18-,39-22-/t21-,23-,24+,25-,26+,36-,40-,42-,43+,44+,45+/m1/s1
定義日:2012-06-19
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:3-[(1R,2R,3R,5R,6S,7R,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-hydroxy-2-oxoethyl)-3,12,17-tris(3-hydroxy-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,12,17,22-octahydrocorrin-7-yl]propanoic acid
0W0
0W0
表記:(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
組成式:C22 H24 N8 O13 S2
SMILES:O=C1C=C(N(O)C=C1O)c2noc(c2)C(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N
InChi:InChI=1S/C22H24N8O13S2/c1-22(2,20(36)37)43-28-17(12-8-44-21(23)26-12)19(35)25-11(7-31)10(29-45(39,40)41)5-24-18(34)16-3-9(27-42-16)13-4-14(32)15(33)6-30(13)38/h3-4,6-8,10-11,29,33,38H,5H2,1-2H3,(H2,23,26)(H,24,34)(H,25,35)(H,36,37)(H,39,40,41)/b28-17-/t10-,11-/m1/s1
定義日:2012-07-16
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:(4R,5S,8Z)-8-(2-amino-1,3-thiazol-4-yl)-1-[3-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-1,2-oxazol-5-yl]-5-formyl-11,11-dimethyl-1,7-dioxo-4-(sulfoamino)-10-oxa-2,6,9-triazadodec-8-en-12-oic acid
OLD
OLD
表記:3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine
組成式:C14 H14 Br N3 O3
SMILES:O=C(c1ccc(Br)cc1)Cn2c(cnc2)CC(C(=O)O)N
InChi:InChI=1S/C14H14BrN3O3/c15-10-3-1-9(2-4-10)13(19)7-18-8-17-6-11(18)5-12(16)14(20)21/h1-4,6,8,12H,5,7,16H2,(H,20,21)/t12-/m0/s1
定義日:2009-06-26
最終更新日:2012-10-12
公開日:2012-10-12
識別子（ID）:3-[2-(4-bromophenyl)-2-oxoethyl]-L-histidine
0GH
0GH
表記:N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
組成式:C35 H47 N5 O6 S
SMILES:O=S(=O)(N(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)CNC(C(=O)NCC(C)C)C(O)C)C(=O)NC(c3ccccc3)C)C)C
InChi:InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25-,30+,32+/m1/s1
定義日:2012-08-10
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
0K9
0K9
表記:(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
組成式:C33 H44 N4 O4 S
SMILES:O=C(NC(C(O)CNC2c3cc(cnc3OC1(CCC1)C2)CC(C)(C)C)Cc4cccc(c4)c5nccs5)C(OC)C
InChi:InChI=1S/C33H44N4O4S/c1-21(40-5)29(39)37-26(16-22-8-6-9-24(14-22)31-34-12-13-42-31)28(38)20-35-27-18-33(10-7-11-33)41-30-25(27)15-23(19-36-30)17-32(2,3)4/h6,8-9,12-15,19,21,26-28,35,38H,7,10-11,16-18,20H2,1-5H3,(H,37,39)/t21-,26+,27+,28-/m1/s1
定義日:2012-01-31
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:(2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide
AQM
AQM
表記:N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide
組成式:C36 H43 N11 O2
SMILES:O=C(Nc5cc1c(ncnc1Nc2ccc(cc2)NC(=O)Nc4cc(nn4c3cc(ccc3)N)C(C)(C)C)cc5)CCN6CCN(C)CC6
InChi:InChI=1S/C36H43N11O2/c1-36(2,3)31-22-32(47(44-31)28-7-5-6-24(37)20-28)43-35(49)42-26-10-8-25(9-11-26)41-34-29-21-27(12-13-30(29)38-23-39-34)40-33(48)14-15-46-18-16-45(4)17-19-46/h5-13,20-23H,14-19,37H2,1-4H3,(H,40,48)(H,38,39,41)(H2,42,43,49)
定義日:2011-10-06
最終更新日:2012-10-05
公開日:2012-10-05
識別子（ID）:N-(4-{[4-({[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]carbamoyl}amino)phenyl]amino}quinazolin-6-yl)-3-(4-methylpiperazin-1-yl)propanamide
L4T
L4T
表記:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide
組成式:C40 H49 Br N6 O9 S
SMILES:O=C(Nc6nc(c4nc5c(c(OC3CC(C(=O)NC1(C(=O)O)CC1/C=C)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C3)c4)ccc(OC)c5Br)cs6)C(C)C
InChi:InChI=1S/C40H49BrN6O9S/c1-8-21-17-40(21,36(51)52)46-34(49)27-15-23(18-47(27)35(50)32(39(4,5)6)44-38(53)56-22-11-9-10-12-22)55-29-16-25(26-19-57-37(43-26)45-33(48)20(2)3)42-31-24(29)13-14-28(54-7)30(31)41/h8,13-14,16,19-23,27,32H,1,9-12,15,17-18H2,2-7H3,(H,44,53)(H,46,49)(H,51,52)(H,43,45,48)/t21-,23-,27+,32-,40-/m1/s1
定義日:2010-10-20
最終更新日:2012-10-01
識別子（ID）:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-L-prolinamide
L5T
L5T
表記:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide
組成式:C40 H50 N6 O9 S
SMILES:O=C(Nc6nc(c4nc5c(c(OC3CC(C(=O)NC1(C(=O)O)CC1/C=C)N(C(=O)C(NC(=O)OC2CCCC2)C(C)(C)C)C3)c4)ccc(OC)c5)cs6)C(C)C
InChi:InChI=1S/C40H50N6O9S/c1-8-22-18-40(22,36(50)51)45-34(48)30-16-25(19-46(30)35(49)32(39(4,5)6)43-38(52)55-23-11-9-10-12-23)54-31-17-28(41-27-15-24(53-7)13-14-26(27)31)29-20-56-37(42-29)44-33(47)21(2)3/h8,13-15,17,20-23,25,30,32H,1,9-12,16,18-19H2,2-7H3,(H,43,52)(H,45,48)(H,50,51)(H,42,44,47)/t22-,25-,30+,32-,40-/m1/s1
定義日:2010-10-20
最終更新日:2012-10-01
識別子（ID）:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-1-carboxy-2-ethenylcyclopropyl]-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-prolinamide
12X
12X
表記:(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
組成式:C22 H23 Br N4 O5 S
SMILES:O=C(Nc4nc(c2nc3c(c(OC1CC(C(=O)O)NC1)c2)ccc(OC)c3Br)cs4)C(C)C
InChi:InChI=1S/C22H23BrN4O5S/c1-10(2)20(28)27-22-26-15(9-33-22)13-7-17(32-11-6-14(21(29)30)24-8-11)12-4-5-16(31-3)18(23)19(12)25-13/h4-5,7,9-11,14,24H,6,8H2,1-3H3,(H,29,30)(H,26,27,28)/t11-,14+/m1/s1
定義日:2012-10-01
最終更新日:2012-10-01
識別子（ID）:(4R)-4-[(8-bromo-7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
12Y
12Y
表記:(4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
組成式:C22 H24 N4 O5 S
SMILES:O=C(Nc4nc(c2nc3c(c(OC1CC(C(=O)O)NC1)c2)ccc(OC)c3)cs4)C(C)C
InChi:InChI=1S/C22H24N4O5S/c1-11(2)20(27)26-22-25-18(10-32-22)16-8-19(31-13-7-17(21(28)29)23-9-13)14-5-4-12(30-3)6-15(14)24-16/h4-6,8,10-11,13,17,23H,7,9H2,1-3H3,(H,28,29)(H,25,26,27)/t13-,17+/m1/s1
定義日:2012-10-01
最終更新日:2012-10-01
識別子（ID）:(4R)-4-[(7-methoxy-2-{2-[(2-methylpropanoyl)amino]-1,3-thiazol-4-yl}quinolin-4-yl)oxy]-L-proline
0UP
0UP
表記:4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol
組成式:C24 H32 F N3 O4 S
SMILES:Fc4cccc(N3C1(CCN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(=O)=O)c4
InChi:InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1
定義日:2012-06-21
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol
0UQ
0UQ
表記:(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
組成式:C24 H32 F N3 O3 S
SMILES:Fc4cccc(N3C1(CCN(C(C)C1)Cc2cccc(OC(C)C)c2)CN(C)S3(=O)=O)c4
InChi:InChI=1S/C24H32FN3O3S/c1-18(2)31-23-10-5-7-20(13-23)16-27-12-11-24(15-19(27)3)17-26(4)32(29,30)28(24)22-9-6-8-21(25)14-22/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3/t19-,24+/m0/s1
定義日:2012-06-21
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[3-(propan-2-yloxy)benzyl]-2-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
LUO
LUO
表記:N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide
組成式:C22 H22 N6 O3
SMILES:O=C(Nc1ccc(OC)cc1)C(NC2=Nc3c(C(=O)N2)cnn3c4ccccc4C)C
InChi:InChI=1S/C22H22N6O3/c1-13-6-4-5-7-18(13)28-19-17(12-23-28)21(30)27-22(26-19)24-14(2)20(29)25-15-8-10-16(31-3)11-9-15/h4-12,14H,1-3H3,(H,25,29)(H2,24,26,27,30)/t14-/m0/s1
定義日:2012-09-12
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:N-(4-methoxyphenyl)-N~2~-[1-(2-methylphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-L-alaninamide
DJL
DJL
表記:(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
組成式:C15 H16 Cl F N O
SMILES:Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC
InChi:InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/p+1/t13-/m1/s1
定義日:2012-08-16
最終更新日:2012-09-28
公開日:2012-09-28
識別子（ID）:(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
0WE
0WE
表記:N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
組成式:C22 H23 N3 O3
SMILES:O=C2Nc1ncc(cc1CC2)CCC(=O)N(C)Cc4oc3ccccc3c4C
InChi:InChI=1S/C22H23N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,23,24,26)
定義日:2012-07-23
最終更新日:2012-09-14
公開日:2012-09-14
識別子（ID）:N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)propanamide
P8X
P8X
表記:DESMETHYL-HBA
組成式:C44 H58 N4 O14
SMILES:C[CH]1C2=C(CCC(O)=O)C(C)(C)C(=N2)C=C3N=C(C=C4N[C](C)([CH]5N=C1[C](C)(CCC(O)=O)[CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O
InChi:InChI=1S/C44H58N4O14/c1-21-37-24(10-13-32(53)54)40(2,3)28(46-37)17-26-22(8-11-30(49)50)42(5,19-35(59)60)29(45-26)18-27-23(9-12-31(51)52)43(6,20-36(61)62)44(7,48-27)39-25(16-34(57)58)41(4,38(21)47-39)15-14-33(55)56/h17-18,21-23,25,39,48H,8-16,19-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b26-17-,27-18-/t21-,22-,23-,25+,39-,41-,42+,43+,44+/m1/s1
定義日:2012-05-15
最終更新日:2012-09-14
公開日:2012-09-14
識別子（ID）:3-[(1R,2S,3S,4Z,7S,8S,9Z,15R,17R,18R,19R)-2,7,18-tris(2-hydroxy-2-oxoethyl)-8,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-3,8,15,18,19,21-hexahydrocorrin-3-yl]propanoic acid
EEA
EEA
表記:N-{3-[3-(3'-chlorobiphenyl-4-yl)isoxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamyl-amide
組成式:C28 H29 Cl N4 O8
SMILES:O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3onc(c2ccc(c1cccc(Cl)c1)cc2)c3)CCC(=O)O
InChi:InChI=1S/C28H29ClN4O8/c29-19-3-1-2-18(14-19)16-4-6-17(7-5-16)23-15-20(41-33-23)8-11-24(34)31-22(10-13-26(37)38)28(40)32-21(27(30)39)9-12-25(35)36/h1-7,14-15,21-22H,8-13H2,(H2,30,39)(H,31,34)(H,32,40)(H,35,36)(H,37,38)/t21-,22-/m0/s1
定義日:2010-03-18
最終更新日:2012-09-13
識別子（ID）:N-{3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine
EEC
EEC
表記:N-[3-(3-phenylisoxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamyl-amide
組成式:C22 H26 N4 O8
SMILES:O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc2onc(c1ccccc1)c2)CCC(=O)O
InChi:InChI=1S/C22H26N4O8/c23-21(32)15(7-10-19(28)29)25-22(33)16(8-11-20(30)31)24-18(27)9-6-14-12-17(26-34-14)13-4-2-1-3-5-13/h1-5,12,15-16H,6-11H2,(H2,23,32)(H,24,27)(H,25,33)(H,28,29)(H,30,31)/t15-,16-/m0/s1
定義日:2010-03-18
最終更新日:2012-09-13
識別子（ID）:N-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-L-alpha-glutamyl-L-alpha-glutamine
0YD
0YD
表記:3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic acid
組成式:C18 H14 Cl N O3
SMILES:Clc3cccc(c2ccc(c1noc(c1)CCC(=O)O)cc2)c3
InChi:InChI=1S/C18H14ClNO3/c19-15-3-1-2-14(10-15)12-4-6-13(7-5-12)17-11-16(23-20-17)8-9-18(21)22/h1-7,10-11H,8-9H2,(H,21,22)
定義日:2012-09-13
最終更新日:2012-09-13
識別子（ID）:3-[3-(3'-chlorobiphenyl-4-yl)-1,2-oxazol-5-yl]propanoic acid
0YE
0YE
表記:3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid
組成式:C12 H11 N O3
SMILES:O=C(O)CCc2onc(c1ccccc1)c2
InChi:InChI=1S/C12H11NO3/c14-12(15)7-6-10-8-11(13-16-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
定義日:2012-09-13
最終更新日:2012-09-13
識別子（ID）:3-(3-phenyl-1,2-oxazol-5-yl)propanoic acid

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