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ATQ
ATQ
表記:2-AMINOTHIAZOLINE
組成式:C3 H6 N2 S
SMILES:N1=C(SCC1)N
InChi:InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
定義日:1999-09-23
最終更新日:2011-06-04
識別子（ID）:4,5-dihydro-1,3-thiazol-2-amine
AYQ
AYQ
表記:N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-D-glutaminyl-D-aspartamide
組成式:C21 H29 N6 O10 P
SMILES:O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)CCC(=O)N
InChi:InChI=1S/C21H29N6O10P/c1-25-20(32)16-15(9-2-4-10(5-3-9)37-38(34,35)36)17(16)21(33)26-11(6-7-13(22)28)19(31)27-12(18(24)30)8-14(23)29/h2-5,11-12,15-17H,6-8H2,1H3,(H2,22,28)(H2,23,29)(H2,24,30)(H,25,32)(H,26,33)(H,27,31)(H2,34,35,36)/t11-,12-,15-,16+,17+/m0/s1
定義日:2009-09-28
最終更新日:2011-06-04
識別子（ID）:N~2~-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-glutaminyl-L-aspartamide
AZ0
AZ0
表記:ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
組成式:C30 H48 N4 O8
SMILES:O=C(OCC)C(O)CC(=O)N(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
InChi:InChI=1S/C30H48N4O8/c1-8-41-29(39)25(35)16-26(36)34(17-21(6)7)33-28(38)24(15-20(4)5)31-27(37)23(14-19(2)3)32-30(40)42-18-22-12-10-9-11-13-22/h9-13,19-21,23-25,35H,8,14-18H2,1-7H3,(H,31,37)(H,32,40)(H,33,38)/t23-,24-,25-/m0/s1
定義日:2009-03-18
最終更新日:2011-06-04
識別子（ID）:ethyl (5S,8S,14S)-14-hydroxy-5,8,11-tris(2-methylpropyl)-3,6,9,12-tetraoxo-1-phenyl-2-oxa-4,7,10,11-tetraazapentadecan-15-oate
AZE
AZE
表記:ALL-TRANS AXEROPHTHENE
組成式:C20 H30
SMILES:C(/C1=C(CCCC1(C)C)C)=CC(=CC=CC(=CC)C)C
InChi:InChI=1S/C20H30/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-11,13-14H,9,12,15H2,1-6H3/b10-8+,14-13+,16-7+,17-11+
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:2-[(1E,3E,5E,7E)-3,7-dimethylnona-1,3,5,7-tetraen-1-yl]-1,3,3-trimethylcyclohexene
ETR
ETR
表記:N-ETHYL RETINAMIDE
組成式:C22 H33 N O
SMILES:O=C(NCC)C=C(C=CC=C(C=CC1=C(CCCC1(C)C)C)C)C
InChi:InChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:15-(ethylamino)retinal
DHQ
DHQ
表記:3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE
組成式:C10 H11 N O
SMILES:O=C2c1cccc(c1CCN2)C
InChi:InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5-methyl-3,4-dihydroisoquinolin-1(2H)-one
FEN
FEN
表記:N-(4-HYDROXYPHENYL)ALL-TRANS RETINAMIDE
組成式:C26 H33 N O2
SMILES:O=C(Nc1ccc(O)cc1)C=C(C=CC=C(C=CC2=C(CCCC2(C)C)C)C)C
InChi:InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8+,20-18+
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:15-[(4-hydroxyphenyl)amino]retinal
5H
5H
表記:5R-(4-BROMOPHENYLMETHYL)-3-(BENZENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
組成式:C16 H13 Br N2 O3 S3
SMILES:O=S(=O)(NN1C(=O)C(SC1=S)Cc2ccc(Br)cc2)c3ccccc3
InChi:InChI=1S/C16H13BrN2O3S3/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(23)24-14)18-25(21,22)13-4-2-1-3-5-13/h1-9,14,18H,10H2/t14-/m1/s1
定義日:2005-09-22
最終更新日:2011-06-04
識別子（ID）:N-[(5R)-5-(4-bromobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
FYI
FYI
表記:N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide
組成式:C22 H34 N5 O9 P
SMILES:O=C(N)C(NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)C(C)CC)CC(=O)N
InChi:InChI=1S/C22H34N5O9P/c1-4-12(2)19(22(32)26-16(20(24)30)11-17(23)28)27-21(31)14(10-18(29)25-3)9-13-5-7-15(8-6-13)36-37(33,34)35/h5-8,12,14,16,19H,4,9-11H2,1-3H3,(H2,23,28)(H2,24,30)(H,25,29)(H,26,32)(H,27,31)(H2,33,34,35)/t12-,14-,16-,19-/m0/s1
定義日:2009-09-28
最終更新日:2011-06-04
識別子（ID）:N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-isoleucyl-L-aspartamide
FYQ
FYQ
表記:N~2~-{(2R)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-glutaminyl-L-aspartamide
組成式:C21 H31 N6 O10 P
SMILES:CNC(=O)C[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(N)=O)C(N)=O
InChi:InChI=1S/C21H31N6O10P/c1-25-18(30)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)26-14(6-7-16(22)28)21(33)27-15(19(24)31)10-17(23)29/h2-5,12,14-15H,6-10H2,1H3,(H2,22,28)(H2,23,29)(H2,24,31)(H,25,30)(H,26,32)(H,27,33)(H2,34,35,36)/t12-,14+,15+/m1/s1
定義日:2009-09-28
最終更新日:2011-06-04
識別子（ID）:[4-[(2R)-2-[[(2S)-5-azanyl-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-1,5-dioxo-pentan-2-yl]carbamoyl]-4-(methylamino)-4-oxo-butyl]phenyl] dihydrogen phosphate
G2S
G2S
表記:GUANOSINE-5'-DITHIOPHOSPHORATE
組成式:C10 H14 N5 O5 P S2
SMILES:O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=S)(O)S
InChi:InChI=1S/C10H14N5O5PS2/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(20-6)2-19-21(18,22)23/h3-6,16H,1-2H2,(H2,18,22,23)(H3,11,13,14,17)/t4-,5+,6+/m0/s1
定義日:2001-11-02
最終更新日:2011-06-04
識別子（ID）:2'-deoxy-5'-O-[(dithiophosphono)]guanosine
GRO
GRO
表記:R-2-PHENYL-PROPRIONIC ACID
組成式:C9 H10 O2
SMILES:O=C(O)C(c1ccccc1)C
InChi:InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)/t7-/m1/s1
定義日:2001-11-02
最終更新日:2011-06-04
識別子（ID）:(2R)-2-phenylpropanoic acid
GSP
GSP
表記:5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
組成式:C10 H16 N5 O13 P3 S
SMILES:S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:InChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5'-O-[(S)-hydroxy{[(S)-hydroxy(thiophosphonooxy)phosphoryl]oxy}phosphoryl]guanosine
HEC
HEC
表記:HEME C
組成式:C34 H34 Fe N4 O4
SMILES:O=C(O)CCC1=C(C2=CC6=C(C(=C/C)C5=CC4=C(C(C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
InChi:InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:{3,3'-[(7E,12E)-7,12-diethylidene-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
HEN
HEN
表記:2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID
組成式:C13 H18 N2 O10 P2
SMILES:O=P(O)(O)C/C=C/C(=NCc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
InChi:InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11+
定義日:2001-02-21
最終更新日:2011-06-04
識別子（ID）:(2E,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid
HES
HES
表記:ZINC SUBSTITUTED HEME C
組成式:C34 H34 N4 O4 Zn
SMILES:CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Zn]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
InChi:InChI=1S/C34H34N4O4.Zn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:2002-07-22
最終更新日:2011-06-04
HEY
HEY
表記:(2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID
組成式:C13 H20 N2 O10 P2
SMILES:O=P(O)(O)CC/C=C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
InChi:InChI=1S/C13H20N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h3,5,15-16H,2,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b11-3+
定義日:2003-12-10
最終更新日:2011-06-04
識別子（ID）:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-phosphonopent-2-enoic acid
HFM
HFM
表記:2-FORMYL-PROTOPORPHRYN IX
組成式:C33 H32 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)=CO)C)C
InChi:InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26
定義日:2003-09-23
最終更新日:2011-06-04
識別子（ID）:{3,3'-[(7R,12Z)-7-ethenyl-12-(hydroxymethylidene)-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
HME
HME
表記:PORPHYCENE CONTAINING FE
組成式:C34 H36 Fe N4 O4
SMILES:O=C(O)CCC=8C2=C1C(=C(C=3N1[Fe]57[N+]2=C(C=Cc6c(c(c(C4=[N+]5C(=CC=3)C(=C4C)CC)n67)C)CC)C=8C)C)CCC(=O)O
InChi:InChI=1S/C34H38N4O4.Fe/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31
定義日:2006-01-10
最終更新日:2011-06-04
識別子（ID）:{3,3'-[9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1~2,5~.1~8,11~.1~12,15~]tetracosa-1,3,5(24),6,8,10,12(22),13,15,17,19-undecaene-3,20-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron(2+)
HP0
HP0
表記:(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxylic acid
組成式:C20 H30 N2 O3
SMILES:O=C(O)C1N(CC2CCCCC2C1)CC(O)C(N)Cc3ccccc3
InChi:InChI=1S/C20H30N2O3/c21-17(10-14-6-2-1-3-7-14)19(23)13-22-12-16-9-5-4-8-15(16)11-18(22)20(24)25/h1-3,6-7,15-19,23H,4-5,8-13,21H2,(H,24,25)/t15-,16+,17-,18-,19+/m0/s1
定義日:2010-10-09
最終更新日:2011-06-04
識別子（ID）:(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxylic acid
1ZT
1ZT
表記:N-acetyl-L-cysteine
組成式:C5 H9 N O3 S
SMILES:O=C(NC(C(=O)O)CS)C
InChi:InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
定義日:2008-08-27
最終更新日:2010-03-29
識別子（ID）:N-acetyl-L-cysteine
1ZD
1ZD
表記:N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide
組成式:C35 H68 N11 O8
SMILES:O=C(NC(C(=O)NC(CCCC)CNC(C(=O)NC(C(=O)NC(C(=O)N)CCCNC(=[NH2+])N)CCC(=O)N)CCCC)C(C)CC)C(NC(=O)C)C(O)C
InChi:InChI=1S/C35H67N11O8/c1-7-10-13-23(43-33(53)28(20(4)9-3)46-34(54)29(21(5)47)42-22(6)48)19-41-25(14-11-8-2)31(51)45-26(16-17-27(36)49)32(52)44-24(30(37)50)15-12-18-40-35(38)39/h20-21,23-26,28-29,41,47H,7-19H2,1-6H3,(H2,36,49)(H2,37,50)(H,42,48)(H,43,53)(H,44,52)(H,45,51)(H,46,54)(H4,38,39,40)/p+1/t20-,21+,23-,24-,25-,26-,28-,29-/m0/s1
別名:Peptide Inhibitor p2/NC
定義日:2008-08-22
最終更新日:2010-01-12
識別子（ID）:N-{(2S)-2-[(N-acetyl-L-threonyl-L-isoleucyl)amino]hexyl}-L-norleucyl-L-glutaminyl-N~5~-[amino(iminio)methyl]-L-ornithinamide
CB5
CB5
表記:COBALT BIS(1,2-DICARBOLLIDE)
組成式:C4 H22 B18 Co
SMILES:[Co]|1|2|3|4|5|6|7|8([BH]9%10[BH]%11%12|1[BH]9%13[BH]%11%14%15[BH]%16|2%12[CH]%17%18|3[CH]%19|4%10[BH-]%20[BH]%17%19%21[BH]%14%16%18[BH+]%13%15%20%21)[BH]%22%23[BH]%24%25|5[BH]%26%27|6[CH]%28%29|7[CH]%30|8%22[BH]%31%32[BH]%23%24%33[BH]%25%26%34[BH]%27%28%35[BH]%29%30%31[BH]%32%33%34%35
InChi:InChI=1S/2C2H11B9.Co/c3-1-2-4-6(3)9(3)5(1)7(1,2)8(2,4)10(4,6,9)11(5,7,8)9
定義日:2005-06-14
最終更新日:2009-08-02
TTH
TTH
表記:2,6,10,14-TETRAMETHYL-HEXADECA-2,6,10,14-TETRAENE
組成式:C20 H34
SMILES:C(=C/CCC(=C/C)/C)(CC/C=C(/CC/C=C(C)C)C)C
InChi:InChI=1/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+
定義日:2002-11-20
最終更新日:2009-05-01
識別子（ID）:(6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene
T31
T31
表記:THYMIDINE 5'-MONOTHIOPHOSPHATE
組成式:C9 H13 N2 O8 P S
SMILES:O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
InChi:InChI=1/C9H13N2O8PS/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(19-8)3-18-20(16,17)21/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1/f/h10,16,21H
定義日:1998-01-07
最終更新日:2009-01-07
識別子（ID）:5'-O-thiophosphonouridine

225399

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