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3YB
3YB
表記:N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
組成式:C20 H23 N5 O6 S
SMILES:O=C(O)C(NC(=O)c1scc(c1)CCCCc3cc2C(=O)NC(=Nc2n3)N)CCC(=O)O
InChi:InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
定義日:2014-12-10
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:N-({4-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-2-yl}carbonyl)-L-glutamic acid
3YC
3YC
表記:(S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]-pyrimidin-6-yl)butyl]thiophene-3-carbonyl}amino)pentanedioic acid
組成式:C20 H23 N5 O6 S
SMILES:N=2c3nc(CCCCc1cc(C(=O)NC(CCC(O)=O)C(O)=O)cs1)cc3C(NC=2N)=O
InChi:InChI=1S/C20H23N5O6S/c21-20-24-16-13(18(29)25-20)8-11(22-16)3-1-2-4-12-7-10(9-32-12)17(28)23-14(19(30)31)5-6-15(26)27/h7-9,14H,1-6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
定義日:2014-12-10
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:N-({5-[4-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)butyl]thiophen-3-yl}carbonyl)-L-glutamic acid
3YD
3YD
表記:(S)-2-(7-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanamido)pentanedioic acid
組成式:C18 H25 N5 O6
SMILES:N1=C(NC(=O)c2cc(nc12)CCCCCCC(=O)NC(C(=O)O)CCC(O)=O)N
InChi:InChI=1S/C18H25N5O6/c19-18-22-15-11(16(27)23-18)9-10(20-15)5-3-1-2-4-6-13(24)21-12(17(28)29)7-8-14(25)26/h9,12H,1-8H2,(H,21,24)(H,25,26)(H,28,29)(H4,19,20,22,23,27)/t12-/m0/s1
定義日:2014-12-10
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:N-[7-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)heptanoyl]-L-glutamic acid
7LU
7LU
表記:2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one
組成式:C15 H9 Cl O5
SMILES:Oc1ccc(cc1O)C2=CC(=O)c3c(O)cc(Cl)cc3O2
InChi:InChI=1S/C15H9ClO5/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,17-19H
定義日:2015-11-10
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:2-[3,4-bis(oxidanyl)phenyl]-7-chloranyl-5-oxidanyl-chromen-4-one
53W
53W
表記:5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
組成式:C27 H32 N4 O3
SMILES:c1(c(c(C)on1)c5cc4c(n(CCN2CCOCC2)c(CCc3ccc(OC)cc3)n4)cc5)C
InChi:InChI=1S/C27H32N4O3/c1-19-27(20(2)34-29-19)22-7-10-25-24(18-22)28-26(11-6-21-4-8-23(32-3)9-5-21)31(25)13-12-30-14-16-33-17-15-30/h4-5,7-10,18H,6,11-17H2,1-3H3
定義日:2015-07-22
最終更新日:2016-04-15
公開日:2016-04-20
識別子（ID）:5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]-1-[2-(morpholin-4-yl)ethyl]-1H-benzimidazole
ZXC
ZXC
表記:N-(9H-purin-6-yl)thiophene-2-carboxamide
組成式:C10 H7 N5 O S
SMILES:O=C(Nc1ncnc2[nH]cnc12)c3sccc3
InChi:InChI=1S/C10H7N5OS/c16-10(6-2-1-3-17-6)15-9-7-8(12-4-11-7)13-5-14-9/h1-5H,(H2,11,12,13,14,15,16)
定義日:2015-09-07
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:N-(9H-purin-6-yl)thiophene-2-carboxamide
XYY
XYY
表記:(3s)-{4-Chloro-3-[(N-methylmethanesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl) propanoic acid
組成式:C19 H21 Cl N4 O4 S
SMILES:CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](C)(=O)=O
InChi:InChI=1S/C19H21ClN4O4S/c1-23(29(3,27)28)11-14-8-12(4-6-16(14)20)15(10-19(25)26)13-5-7-18-17(9-13)21-22-24(18)2/h4-9,15H,10-11H2,1-3H3,(H,25,26)/t15-/m0/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(3S)-3-[4-chloranyl-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
NVV
NVV
表記:7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
組成式:C19 H16 I N3 O2
SMILES:Ic1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:InChI=1S/C19H16IN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
定義日:2015-04-08
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
5RE
5RE
表記:(2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
組成式:C25 H25 F N2 O3
SMILES:C[CH](NC(=O)[CH](Cc1ccc(F)cc1)NC(=O)Cc2cccc(O)c2)c3ccccc3
InChi:InChI=1S/C25H25FN2O3/c1-17(20-7-3-2-4-8-20)27-25(31)23(15-18-10-12-21(26)13-11-18)28-24(30)16-19-6-5-9-22(29)14-19/h2-14,17,23,29H,15-16H2,1H3,(H,27,31)(H,28,30)/t17-,23-/m0/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(2~{S})-3-(4-fluorophenyl)-2-[2-(3-hydroxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
5RF
5RF
表記:(2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
組成式:C26 H27 Br N2 O3
SMILES:COc1ccc(CC(=O)N[CH](Cc2ccccc2Br)C(=O)N[CH](C)c3ccccc3)cc1
InChi:InChI=1S/C26H27BrN2O3/c1-18(20-8-4-3-5-9-20)28-26(31)24(17-21-10-6-7-11-23(21)27)29-25(30)16-19-12-14-22(32-2)15-13-19/h3-15,18,24H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t18-,24-/m0/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide
5RH
5RH
表記:Cytochalasin B
組成式:C29 H37 N O5
SMILES:C[CH]1CCC[CH](O)C=CC(=O)O[C]23[CH](C=CC1)[CH](O)C(=C)[CH](C)[CH]2[CH](Cc4ccccc4)NC3=O
InChi:InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
S0W
S0W
表記:3-(4-CHLOROPHENYL)PROPANOIC ACID
組成式:C9 H9 Cl O2
SMILES:OC(=O)CCc1ccc(Cl)cc1
InChi:InChI=1S/C9H9ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)
定義日:2015-11-16
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:3-(4-chlorophenyl)propanoic acid
XMS
XMS
表記:(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
組成式:C16 H14 Cl N3 O2
SMILES:Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
InChi:InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m0/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
06R
06R
表記:2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
組成式:C15 H9 F3 N2 O
SMILES:FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:InChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21)
定義日:2015-03-27
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
5SS
5SS
表記:4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
組成式:C28 H31 N5 O2
SMILES:NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
InChi:InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-24-23(15-21)28(35)33-32-24/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)/t19-,20-,26-/m0/s1
定義日:2015-11-24
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide
5ST
5ST
表記:methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
組成式:C29 H34 N4 O3
SMILES:COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)[CH]4CC[CH](CN)CC4
InChi:InChI=1S/C29H34N4O3/c1-36-29(35)32-25-13-11-22(12-14-25)24-15-16-31-26(18-24)27(17-20-5-3-2-4-6-20)33-28(34)23-9-7-21(19-30)8-10-23/h2-6,11-16,18,21,23,27H,7-10,17,19,30H2,1H3,(H,32,35)(H,33,34)/t21-,23-,27-/m0/s1
定義日:2015-11-24
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
5SU
5SU
表記:methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
組成式:C31 H26 Cl N7 O3
SMILES:COC(=O)Nc1ccc(cc1)c2ccnc(c2)[CH](Cc3ccccc3)NC(=O)C=Cc4cc(Cl)ccc4n5cnnn5
InChi:InChI=1S/C31H26ClN7O3/c1-42-31(41)35-26-11-7-22(8-12-26)23-15-16-33-27(19-23)28(17-21-5-3-2-4-6-21)36-30(40)14-9-24-18-25(32)10-13-29(24)39-20-34-37-38-39/h2-16,18-20,28H,17H2,1H3,(H,35,41)(H,36,40)/b14-9+/t28-/m0/s1
定義日:2015-11-24
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
S3N
S3N
表記:7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
組成式:C20 H16 F3 N3 O2
SMILES:FC(F)(F)c1ccc(cc1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:InChI=1S/C20H16F3N3O2/c21-20(22,23)13-4-1-11(2-5-13)18(27)16-9-24-8-15(16)12-3-6-14-17(7-12)25-10-26-19(14)28/h1-7,10,15-16,24H,8-9H2,(H,25,26,28)/t15-,16+/m1/s1
定義日:2015-04-09
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:7-[(3S,4R)-4-[4-(trifluoromethyl)phenyl]carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
WY3
WY3
表記:7-HYDROXY-4-(MORPHOLINOMETHYL)CHROMEN-2-ONE
組成式:C14 H15 N O4
SMILES:Oc1ccc2C(=CC(=O)Oc2c1)CN3CCOCC3
InChi:InChI=1S/C14H15NO4/c16-11-1-2-12-10(7-14(17)19-13(12)8-11)9-15-3-5-18-6-4-15/h1-2,7-8,16H,3-6,9H2
定義日:2015-09-07
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:4-(morpholin-4-ylmethyl)-7-oxidanyl-chromen-2-one
RJI
RJI
表記:2,4,6-TRIOXO-1-PHENYL-HEXAHYDROPYRIMIDINE-5-CARBOXAMIDE
組成式:C11 H9 N3 O4
SMILES:NC(=O)[CH]1C(=O)NC(=O)N(C1=O)c2ccccc2
InChi:InChI=1S/C11H9N3O4/c12-8(15)7-9(16)13-11(18)14(10(7)17)6-4-2-1-3-5-6/h1-5,7H,(H2,12,15)(H,13,16,18)/t7-/m0/s1
定義日:2015-09-07
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(5S)-2,4,6-tris(oxidanylidene)-1-phenyl-1,3-diazinane-5-carboxamide
RJN
RJN
表記:BENZYL N-{[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]METHYL}CARBAMATE
組成式:C23 H19 N3 O3
SMILES:O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4
InChi:InChI=1S/C23H19N3O3/c27-22-19-8-4-5-9-20(19)25-21(26-22)18-12-10-16(11-13-18)14-24-23(28)29-15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,28)(H,25,26,27)
定義日:2015-03-27
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(phenylmethyl) N-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]carbamate
0PL
0PL
表記:(3S)-3-{4-Chloro-3-[(N-methylbenzenesulfonamido) methyl]phenyl}-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid
組成式:C24 H23 Cl N4 O4 S
SMILES:CN(Cc1cc(ccc1Cl)[CH](CC(O)=O)c2ccc3n(C)nnc3c2)[S](=O)(=O)c4ccccc4
InChi:InChI=1S/C24H23ClN4O4S/c1-28(34(32,33)19-6-4-3-5-7-19)15-18-12-16(8-10-21(18)25)20(14-24(30)31)17-9-11-23-22(13-17)26-27-29(23)2/h3-13,20H,14-15H2,1-2H3,(H,30,31)/t20-/m0/s1
定義日:2015-11-17
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:(3S)-3-[4-chloranyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
8AZ
8AZ
表記:8-aza-nebularine-5'-monophosphate
組成式:C9 H14 N5 O8 P
SMILES:O[CH]1NC=Nc2n(nnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C9H14N5O8P/c15-5-3(1-21-23(18,19)20)22-9(6(5)16)14-7-4(12-13-14)8(17)11-2-10-7/h2-3,5-6,8-9,15-17H,1H2,(H,10,11)(H2,18,19,20)/t3-,5-,6-,8-,9-/m1/s1
定義日:2015-10-27
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-[(7~{R})-7-oxidanyl-6,7-dihydro-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate
8BQ
8BQ
表記:7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
組成式:C19 H16 F N3 O2
SMILES:Fc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3
InChi:InChI=1S/C19H16FN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1
定義日:2015-04-09
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:7-[(3S,4R)-4-(3-fluorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one
2ZI
2ZI
表記:8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
組成式:C16 H11 F3 N2 O
SMILES:Cc1cccc2C(=O)NC(=Nc12)c3ccc(cc3)C(F)(F)F
InChi:InChI=1S/C16H11F3N2O/c1-9-3-2-4-12-13(9)20-14(21-15(12)22)10-5-7-11(8-6-10)16(17,18)19/h2-8H,1H3,(H,20,21,22)
定義日:2015-03-19
最終更新日:2016-04-08
公開日:2016-04-13
識別子（ID）:8-methyl-2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one

223532

件を2024-08-07に公開中

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