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GT9
GT9
表記:S-NONYL-CYSTEINE
組成式:C12 H25 N O2 S
SMILES:O=C(O)C(N)CSCCCCCCCCC
InChi:InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-16-10-11(13)12(14)15/h11H,2-10,13H2,1H3,(H,14,15)/t11-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:S-nonyl-L-cysteine
GTB
GTB
表記:S-(P-NITROBENZYL)GLUTATHIONE
組成式:C17 H22 N4 O8 S
SMILES:O=[N+]([O-])c1ccc(cc1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
InChi:InChI=1S/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:L-gamma-glutamyl-S-(4-nitrobenzyl)-L-cysteinylglycine
GTS
GTS
表記:GLUTATHIONE SULFONIC ACID
組成式:C10 H17 N3 O9 S
SMILES:O=C(NC(C(=O)NCC(=O)O)CS(=O)(=O)O)CCC(C(=O)O)N
InChi:InChI=1S/C10H17N3O9S/c11-5(10(18)19)1-2-7(14)13-6(4-23(20,21)22)9(17)12-3-8(15)16/h5-6H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)(H,20,21,22)/t5-,6-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:L-gamma-glutamyl-3-sulfo-L-alanylglycine
GTX
GTX
表記:S-HEXYLGLUTATHIONE
組成式:C16 H30 N3 O6 S
SMILES:O=C(O)CNC(=O)C(NC(=O)CCC(C(=O)O)[NH3+])CSCCCCCC
InChi:InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/p+1/t11-,12-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-[(4S)-4-ammonio-4-carboxybutanoyl]-S-hexyl-L-cysteinylglycine
GU7
GU7
表記:2-AMINO-7-[2-(2-HYDROXY-1-HYDROXYMETHYL-ETHYLAMINO)-ETHYL]-1,7-DIHYDRO-PURIN-6-ONE
組成式:C10 H16 N6 O3
SMILES:O=C2c1c(ncn1CCNC(CO)CO)N=C(N2)N
InChi:InChI=1S/C10H16N6O3/c11-10-14-8-7(9(19)15-10)16(5-13-8)2-1-12-6(3-17)4-18/h5-6,12,17-18H,1-4H2,(H3,11,14,15,19)
定義日:2000-09-28
最終更新日:2011-06-04
識別子（ID）:2-amino-7-(2-{[2-hydroxy-1-(hydroxymethyl)ethyl]amino}ethyl)-1,7-dihydro-6H-purin-6-one
GVL
GVL
表記:O-[(R)-{[(3R)-4-AMINO-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL]OXY}(HYDROXY)PHOSPHORYL]-L-SERINE
組成式:C9 H19 N2 O8 P
SMILES:O=C(N)C(O)C(COP(=O)(OCC(N)C(=O)O)O)(C)C
InChi:InChI=1S/C9H19N2O8P/c1-9(2,6(12)7(11)13)4-19-20(16,17)18-3-5(10)8(14)15/h5-6,12H,3-4,10H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1
定義日:2007-03-09
最終更新日:2011-06-04
識別子（ID）:O-[(R)-{[(3R)-4-amino-3-hydroxy-2,2-dimethyl-4-oxobutyl]oxy}(hydroxy)phosphoryl]-L-serine
GVR
GVR
表記:(2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide
組成式:C23 H20 N2 O4 S
SMILES:O=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NO)Cc4ccc3c(cccc3)c4
InChi:InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1
定義日:2007-10-26
最終更新日:2011-06-04
識別子（ID）:(2R)-N-hydroxy-3-naphthalen-2-yl-2-[(naphthalen-2-ylsulfonyl)amino]propanamide (non-preferred name)
GWB
GWB
表記:4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE
組成式:C17 H16 F N O2
SMILES:Fc3ccc2c(C(OC#CC1CC1)=C(C(=O)N2)C(C)C)c3
InChi:InChI=1S/C17H16FNO2/c1-10(2)15-16(21-8-7-11-3-4-11)13-9-12(18)5-6-14(13)19-17(15)20/h5-6,9-11H,3-4H2,1-2H3,(H,19,20)
定義日:2004-07-22
最終更新日:2011-06-04
識別子（ID）:4-[(cyclopropylethynyl)oxy]-6-fluoro-3-(1-methylethyl)quinolin-2(1H)-one
GWI
GWI
表記:N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide
組成式:C26 H21 Cl2 N3 O6 S
SMILES:N#Cc1cc(cc(Cl)c1)C(=O)c3cc(Cl)ccc3OCC(=O)Nc2ccc(cc2C)S(=O)(=O)NC(=O)CC
InChi:InChI=1S/C26H21Cl2N3O6S/c1-3-24(32)31-38(35,36)20-5-6-22(15(2)8-20)30-25(33)14-37-23-7-4-18(27)12-21(23)26(34)17-9-16(13-29)10-19(28)11-17/h4-12H,3,14H2,1-2H3,(H,30,33)(H,31,32)
定義日:2008-07-10
最終更新日:2011-06-04
識別子（ID）:N-({4-[({4-chloro-2-[(3-chloro-5-cyanophenyl)carbonyl]phenoxy}acetyl)amino]-3-methylphenyl}sulfonyl)propanamide
4B0
4B0
表記:3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
組成式:C9 H7 Br4 N3 O
SMILES:Brc2c1c(nnn1CCCO)c(Br)c(Br)c2Br
InChi:InChI=1S/C9H7Br4N3O/c10-4-5(11)7(13)9-8(6(4)12)14-15-16(9)2-1-3-17/h17H,1-3H2
定義日:2010-08-16
最終更新日:2011-06-04
識別子（ID）:3-(4,5,6,7-tetrabromo-1H-benzotriazol-1-yl)propan-1-ol
4BX
4BX
表記:3-(1H-benzimidazol-2-yl)propanoic acid
組成式:C10 H10 N2 O2
SMILES:O=C(O)CCc2nc1ccccc1n2
InChi:InChI=1S/C10H10N2O2/c13-10(14)6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5-6H2,(H,11,12)(H,13,14)
定義日:2009-10-22
最終更新日:2011-06-04
識別子（ID）:3-(1H-benzimidazol-2-yl)propanoic acid
4CP
4CP
表記:2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4-GUANIDINO-PHENYL)-PROPIONAMIDE
組成式:C18 H20 Cl N5 O2 S
SMILES:Clc2ccc(SCC(=O)NC(C(=O)N)Cc1ccc(NC(=[N@H])N)cc1)cc2
InChi:InChI=1S/C18H20ClN5O2S/c19-12-3-7-14(8-4-12)27-10-16(25)24-15(17(20)26)9-11-1-5-13(6-2-11)23-18(21)22/h1-8,15H,9-10H2,(H2,20,26)(H,24,25)(H4,21,22,23)/t15-/m0/s1
定義日:2005-07-04
最終更新日:2011-06-04
識別子（ID）:4-carbamimidamido-Nalpha-{[(4-chlorophenyl)sulfanyl]acetyl}-L-phenylalaninamide
4EA
4EA
表記:(1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4-YLVINYL]PYRIDIN-3-YL}OXY)METHYL]ETHYLAMINE
組成式:C23 H22 N4 O
SMILES:n1ccc(cc1)C=Cc4cc(OCC(N)Cc3c2ccccc2nc3)cnc4
InChi:InChI=1S/C23H22N4O/c24-20(12-19-14-27-23-4-2-1-3-22(19)23)16-28-21-11-18(13-26-15-21)6-5-17-7-9-25-10-8-17/h1-11,13-15,20,27H,12,16,24H2/b6-5+/t20-/m0/s1
定義日:2005-12-23
最終更新日:2011-06-04
識別子（ID）:(2S)-1-(1H-indol-3-yl)-3-({5-[(E)-2-pyridin-4-ylethenyl]pyridin-3-yl}oxy)propan-2-amine
4FI
4FI
表記:(2R)-2-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]-3-naphthalen-2-yl-propanoic acid
組成式:C24 H21 N3 O3
SMILES:O=C(O)C(NC(=O)c1cc(nn1C)c2ccccc2)Cc4cc3ccccc3cc4
InChi:InChI=1S/C24H21N3O3/c1-27-22(15-20(26-27)18-8-3-2-4-9-18)23(28)25-21(24(29)30)14-16-11-12-17-7-5-6-10-19(17)13-16/h2-13,15,21H,14H2,1H3,(H,25,28)(H,29,30)/t21-/m1/s1
定義日:2009-10-23
最終更新日:2011-06-04
識別子（ID）:(2R)-2-{[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid (non-preferred name)
4HI
4HI
表記:(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
組成式:C27 H32 F N3 O5
SMILES:O=C(O)CC(O)CC(O)CCn2c(c(nc2c1ccc(F)cc1)C(=O)NCc3ccccc3)C(C)C
InChi:InChI=1S/C27H32FN3O5/c1-17(2)25-24(27(36)29-16-18-6-4-3-5-7-18)30-26(19-8-10-20(28)11-9-19)31(25)13-12-21(32)14-22(33)15-23(34)35/h3-11,17,21-22,32-33H,12-16H2,1-2H3,(H,29,36)(H,34,35)/t21-,22-/m1/s1
定義日:2008-02-27
最終更新日:2011-06-04
識別子（ID）:(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
H20
H20
表記:6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE
組成式:C18 H22 Cl N O2
SMILES:Clc3ccc2c(C(OC1CCCCC1)=C(C(=O)N2)C(C)C)c3
InChi:InChI=1S/C18H22ClNO2/c1-11(2)16-17(22-13-6-4-3-5-7-13)14-10-12(19)8-9-15(14)20-18(16)21/h8-11,13H,3-7H2,1-2H3,(H,20,21)
定義日:2004-07-22
最終更新日:2011-06-04
識別子（ID）:6-chloro-4-(cyclohexyloxy)-3-(1-methylethyl)quinolin-2(1H)-one
H52
H52
表記:(S)-2-METHYL-1-[(4-METHYL-5-ISOQUINOLINE)SULFONYL]-HOMOPIPERAZINE
組成式:C16 H21 N3 O2 S
SMILES:O=S(=O)(c2c1c(cncc1ccc2)C)N3C(CNCCC3)C
InChi:InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
定義日:2003-08-26
最終更新日:2011-06-04
識別子（ID）:4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline
H64
H64
表記:8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE
組成式:C18 H21 Br N6 O2 S
SMILES:Brc3c(Sc1nc2c(ncnc2n1CCCNC(C)C)N)cc4OCOc4c3
InChi:InChI=1S/C18H21BrN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
定義日:2005-06-29
最終更新日:2011-06-04
識別子（ID）:8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine
H71
H71
表記:8-[(6-IODO-1,3-BENZODIOXOL-5-YL)THIO]-9-[3-(ISOPROPYLAMINO)PROPYL]-9H-PURIN-6-AMINE
組成式:C18 H21 I N6 O2 S
SMILES:Ic3cc4OCOc4cc3Sc1nc2c(ncnc2n1CCCNC(C)C)N
InChi:InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
定義日:2006-02-10
最終更新日:2011-06-04
識別子（ID）:8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine
HA0
HA0
表記:HETEROARYLALANINE 5-PHENYL OXAZOLE
組成式:C24 H30 N2 O6
SMILES:O=C(O)C(CCC)CC3(C(=O)NC(C(=O)O)Cc1ncc(o1)c2ccccc2)CCCC3
InChi:InChI=1S/C24H30N2O6/c1-2-8-17(21(27)28)14-24(11-6-7-12-24)23(31)26-18(22(29)30)13-20-25-15-19(32-20)16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,2,6-8,11-14H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t17-,18-/m1/s1
定義日:2011-03-03
最終更新日:2011-06-04
識別子（ID）:(2R)-2-[(1-{[(1R)-1-carboxy-2-(5-phenyl-1,3-oxazol-2-yl)ethyl]carbamoyl}cyclopentyl)methyl]pentanoic acid
HAM
HAM
表記:HISTIDYL-ADENOSINE MONOPHOSPHATE
組成式:C16 H21 N8 O8 P
SMILES:[O-]P(=O)(OC(=O)C([NH3+])Cc1ncnc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/t8-,9+,11+,12+,15+/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5'-O-({[(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoyl]oxy}phosphinato)adenosine
HBQ
HBQ
表記:ISOPROPYL (2S)-2-ETHYL-7-FLUORO-3-OXO-3,4-DIHYDROQUINOXALINE-1(2H)-CARBOXYLATE
組成式:C14 H17 F N2 O3
SMILES:Fc1ccc2c(c1)N(C(=O)OC(C)C)C(C(=O)N2)CC
InChi:InChI=1S/C14H17FN2O3/c1-4-11-13(18)16-10-6-5-9(15)7-12(10)17(11)14(19)20-8(2)3/h5-8,11H,4H2,1-3H3,(H,16,18)/t11-/m0/s1
定義日:2007-02-01
最終更新日:2011-06-04
識別子（ID）:1-methylethyl (2S)-2-ethyl-7-fluoro-3-oxo-3,4-dihydroquinoxaline-1(2H)-carboxylate
HC8
HC8
表記:1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one
組成式:C16 H16 O5
SMILES:O=C(C)Cc1cc2c(c(O)c1C(=O)C)c(O)cc(OC)c2
InChi:InChI=1S/C16H16O5/c1-8(17)4-10-5-11-6-12(21-3)7-13(19)15(11)16(20)14(10)9(2)18/h5-7,19-20H,4H2,1-3H3
定義日:2008-05-19
最終更新日:2011-06-04
識別子（ID）:1-(3-acetyl-4,5-dihydroxy-7-methoxynaphthalen-2-yl)propan-2-one
HCG
HCG
表記:DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-GLYCINE
組成式:C11 H19 N3 O6 S
SMILES:O=C(NCC(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:InChI=1S/C11H19N3O6S/c12-6(11(19)20)2-1-3-8(15)14-7(5-21)10(18)13-4-9(16)17/h6-7,21H,1-5,12H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
定義日:2004-06-01
最終更新日:2011-06-04
識別子（ID）:N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinylglycine
HCO
HCO
表記:2-ACETYL-PROTOPORPHYRIN IX
組成式:C34 H34 Fe N4 O5
SMILES:O=C(O)CCC1=C(C2=CC4=C(C(C3=CC5=C(C)C(C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)C(O)=C)C)C
InChi:InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26
定義日:2003-09-15
最終更新日:2011-06-04
識別子（ID）:{3,3'-[(7R,12S)-7-ethenyl-12-(1-hydroxyethenyl)-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron

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