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CHM
CHM
表記:1,3-DICHLORO-PROPAN-2-ONE
組成式:C3 H4 Cl2 O
SMILES:ClCC(=O)CCl
InChi:InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
別名:Bis(chloromethyl) ketone
定義日:2002-11-15
最終更新日:2024-09-27
識別子（ID）:1,3-dichloropropan-2-one
4IN
4IN
表記:4-AMINO-L-TRYPTOPHAN
組成式:C11 H13 N3 O2
SMILES:O=C(O)C(N)Cc2c1c(cccc1nc2)N
InChi:InChI=1S/C11H13N3O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,12-13H2,(H,15,16)/t8-/m0/s1
別名:2-AMINO-3-(4-AMINO-1H-INDOL-3-YL)PROPANOIC ACID
定義日:2003-04-15
最終更新日:2024-09-27
識別子（ID）:4-amino-L-tryptophan
4IO
4IO
表記:5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
組成式:C20 H12 Cl N3 O6 S
SMILES:[O-][N+](=O)c1cc(ccc1)S(=O)(=O)n1ccc2cc(ccc21)C(=O)Oc1cc(Cl)cnc1
InChi:InChI=1S/C20H12ClN3O6S/c21-15-9-17(12-22-11-15)30-20(25)14-4-5-19-13(8-14)6-7-23(19)31(28,29)18-3-1-2-16(10-18)24(26)27/h1-12H
定義日:2021-07-08
最終更新日:2024-09-27
公開日:2021-09-29
識別子（ID）:5-chloropyridin-3-yl 1-(3-nitrobenzene-1-sulfonyl)-1H-indole-5-carboxylate
CHP
CHP
表記:3-CHLORO-4-HYDROXYPHENYLGLYCINE
組成式:C8 H8 Cl N O3
SMILES:Clc1cc(ccc1O)C(C(=O)O)N
InChi:InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2S)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
4IT
4IT
表記:N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
組成式:C23 H31 N5 O4
SMILES:COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N
InChi:InChI=1S/C23H31N5O4/c1-13(2)9-18(22(30)26-15(12-24)10-14-7-8-25-21(14)29)28-23(31)19-11-16-17(27-19)5-4-6-20(16)32-3/h4-6,11-15,18,24,27H,7-10H2,1-3H3,(H,25,29)(H,26,30)(H,28,31)/b24-12+/t14-,15-,18-/m0/s1
定義日:2021-07-09
最終更新日:2024-09-27
公開日:2021-09-01
識別子（ID）:N-[(2S)-1-({(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CHS
CHS
表記:4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID
組成式:C11 H21 N O3
SMILES:O=C(O)CC(O)C(N)CC1CCCCC1
InChi:InChI=1S/C11H21NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h8-10,13H,1-7,12H2,(H,14,15)/t9-,10-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:4-amino-5-cyclohexyl-2,4,5-trideoxy-L-threo-pentonic acid
CHT
CHT
表記:CHOLINE ION
組成式:C5 H14 N O
SMILES:OCC[N+](C)(C)C
InChi:InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
定義日:2001-02-07
最終更新日:2024-09-27
識別子（ID）:2-hydroxy-N,N,N-trimethylethanaminium
CHX
CHX
表記:CYCLOHEXANE
組成式:C6 H12
SMILES:C1CCCCC1
InChi:InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:cyclohexane
4J2
4J2
表記:(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid
組成式:C13 H13 N O2
SMILES:NC(Cc1ccc2ccccc2c1)C(=O)O
InChi:InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1
定義日:2015-09-17
最終更新日:2024-09-27
公開日:2015-12-16
識別子（ID）:(2R)-2-amino-3-(naphthalen-2-yl)propanoic acid (non-preferred name)
4J4
4J4
表記:S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
組成式:C18 H18 F2 N2 O3 S
SMILES:NC(C(=O)O)CSCC(=O)NCc1ccc(cc1)c2c(F)cc(cc2)F
InChi:InChI=1S/C18H18F2N2O3S/c19-13-5-6-14(15(20)7-13)12-3-1-11(2-4-12)8-22-17(23)10-26-9-16(21)18(24)25/h1-7,16H,8-10,21H2,(H,22,23)(H,24,25)/t16-/m0/s1
定義日:2015-09-17
最終更新日:2024-09-27
公開日:2016-07-27
識別子（ID）:S-(2-{[(2',4'-difluorobiphenyl-4-yl)methyl]amino}-2-oxoethyl)-L-cysteine
4J5
4J5
表記:amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
組成式:C5 H13 N4 O2
SMILES:OC(=O)C(N)CCNC(=[N@H2+])N
InChi:InChI=1S/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/p+1/t3-/m0/s1
定義日:2015-10-08
最終更新日:2024-09-27
公開日:2018-12-12
識別子（ID）:amino{[(3S)-3-amino-3-carboxypropyl]amino}methaniminium
4J6
4J6
表記:(4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid
組成式:C15 H26 N4 O6 S2
SMILES:CC(O)C(C=O)C2NC(C(O)=O)=C(SC1CNC(CNS(N)(=O)=O)C1)C2C
InChi:InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,17-19,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
別名:Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio)
定義日:2015-11-18
最終更新日:2024-09-27
公開日:2015-11-25
識別子（ID）:(4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid
CIF
CIF
表記:methyl (1R,3S)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
組成式:C33 H32 N6 O5
SMILES:COC(=O)[C]1(C)CCC(=O)[CH](C1)C(=O)Nc2cccc(c2)C(=O)Nc3ccc(Nc4nccc(n4)c5cccnc5)c(C)c3
InChi:InChI=1S/C33H32N6O5/c1-20-16-24(9-10-26(20)38-32-35-15-12-27(39-32)22-7-5-14-34-19-22)36-29(41)21-6-4-8-23(17-21)37-30(42)25-18-33(2,31(43)44-3)13-11-28(25)40/h4-10,12,14-17,19,25H,11,13,18H2,1-3H3,(H,36,41)(H,37,42)(H,35,38,39)/t25-,33+/m0/s1
定義日:2023-07-17
最終更新日:2024-09-27
公開日:2024-07-24
識別子（ID）:methyl (1~{R},3~{S})-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]carbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate
CIN
CIN
表記:4-CARBOXYCINNAMIC ACID
組成式:C10 H8 O4
SMILES:O=C(O)c1ccc(C=CC(=O)O)cc1
InChi:InChI=1S/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:4-[(E)-2-carboxyethenyl]benzoic acid
CIR
CIR
表記:CITRULLINE
組成式:C6 H13 N3 O3
SMILES:O=C(O)C(N)CCCNC(=O)N
InChi:InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:N~5~-carbamoyl-L-ornithine
4JS
4JS
表記:N-(quinolin-3-yl)propanamide
組成式:C12 H12 N2 O
SMILES:n1c2ccccc2cc(c1)NC(CC)=O
InChi:InChI=1S/C12H12N2O/c1-2-12(15)14-10-7-9-5-3-4-6-11(9)13-8-10/h3-8H,2H2,1H3,(H,14,15)
別名:N-(quinolin-3-yl)prop-2-enamide, bound form
定義日:2015-03-23
最終更新日:2024-09-27
公開日:2015-08-12
識別子（ID）:N-(quinolin-3-yl)propanamide
CIT
CIT
表記:CITRIC ACID
組成式:C6 H8 O7
SMILES:O=C(O)CC(O)(C(=O)O)CC(=O)O
InChi:InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2-hydroxypropane-1,2,3-tricarboxylic acid
CIV
CIV
表記:2-[2-[(1~{S})-1,5-bis(azanyl)pentyl]-4-[(4-hydroxyphenyl)methyl]-5-oxidanylidene-imidazol-1-yl]ethanamide
組成式:C17 H23 N4 O4
SMILES:NCCCCC(N)C=1N=C(Cc2ccc(O)cc2)C(=O)[N+]=1CC(N)=O
InChi:InChI=1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,13H,1-3,8-10,18-19H2,(H-,22,23,24)/p+1/t13-/m0/s1
別名:CHROMOPHORE (LYS-TYR-GLY)
定義日:2021-11-22
最終更新日:2024-09-27
公開日:2022-04-20
識別子（ID）:3-(2-amino-2-oxoethyl)-2-[(1S)-1,5-diaminopentyl]-5-[(4-hydroxyphenyl)methyl]-4-oxo-4H-imidazol-3-ium
CIX
CIX
表記:N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide
組成式:C25 H42 B N3 O6
SMILES:O=C(NC(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
InChi:InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1
別名:MG262
定義日:2012-08-02
最終更新日:2024-09-27
公開日:2013-06-26
識別子（ID）:N-[(benzyloxy)carbonyl]-L-leucyl-N-[(1R)-1-(dihydroxyboranyl)-3-methylbutyl]-L-leucinamide
4KF
4KF
表記:(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
組成式:C17 H25 N O6
SMILES:c1c(OC)cc(cc1CNC(C(C(C(=O)O)C(CC)C)O)=O)OC
InChi:InChI=1S/C17H25NO6/c1-5-10(2)14(17(21)22)15(19)16(20)18-9-11-6-12(23-3)8-13(7-11)24-4/h6-8,10,14-15,19H,5,9H2,1-4H3,(H,18,20)(H,21,22)/t10-,14-,15+/m0/s1
定義日:2015-03-27
最終更新日:2024-09-27
公開日:2015-05-27
識別子（ID）:(2S,3S)-2-{(1R)-2-[(3,5-dimethoxybenzyl)amino]-1-hydroxy-2-oxoethyl}-3-methylpentanoic acid
CJO
CJO
表記:[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
組成式:C15 H21 N3 O5
SMILES:O=C1N(CC(=O)O)C(NC1Cc2ccc(O)cc2)C(N)C(O)C
InChi:InChI=1S/C15H21N3O5/c1-8(19)13(16)14-17-11(15(23)18(14)7-12(21)22)6-9-2-4-10(20)5-3-9/h2-5,8,11,13-14,17,19-20H,6-7,16H2,1H3,(H,21,22)/t8-,11-,13+,14?/m1/s1
定義日:2008-12-19
最終更新日:2024-09-27
識別子（ID）:[(2R,4R)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
4KU
4KU
表記:2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
組成式:C16 H20 N2 O6 S4
SMILES:OS(=O)(c1c(ccc(c1)NCS)CCc2ccc(NCS)cc2S(=O)(O)=O)=O
InChi:InChI=1S/C16H20N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h3-8,17-18,25-26H,1-2,9-10H2,(H,19,20,21)(H,22,23,24)
定義日:2015-04-01
最終更新日:2024-09-27
公開日:2015-11-04
識別子（ID）:2,2'-ethane-1,2-diylbis{5-[(sulfanylmethyl)amino]benzenesulfonic acid}
CJV
CJV
表記:methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate
組成式:C39 H53 F N6 O5 S
SMILES:O=C(NC1CCCC1C(C2CCN(CC2)CC3CN(C3)c4ccc(cc4)S(=O)(C5CN(C5)C(CCCN(C)C)=O)=O)(C#N)c6cc(F)ccc6)OC
InChi:InChI=1S/C39H53FN6O5S/c1-43(2)18-6-11-37(47)46-25-34(26-46)52(49,50)33-14-12-32(13-15-33)45-23-28(24-45)22-44-19-16-29(17-20-44)39(27-41,30-7-4-8-31(40)21-30)35-9-5-10-36(35)42-38(48)51-3/h4,7-8,12-15,21,28-29,34-36H,5-6,9-11,16-20,22-26H2,1-3H3,(H,42,48)/t35-,36-,39-/m0/s1
定義日:2017-09-26
最終更新日:2024-09-27
公開日:2018-01-24
識別子（ID）:methyl {(1S,2R)-2-[(S)-cyano[1-({1-[4-({1-[4-(dimethylamino)butanoyl]azetidin-3-yl}sulfonyl)phenyl]azetidin-3-yl}methyl)piperidin-4-yl](3-fluorophenyl)methyl]cyclopentyl}carbamate
4KY
4KY
表記:(4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline
組成式:C15 H25 N O4
SMILES:C(=C)CCCCCCOC1CC(C(=O)O)N(C1)C(C)=O
InChi:InChI=1S/C15H25NO4/c1-3-4-5-6-7-8-9-20-13-10-14(15(18)19)16(11-13)12(2)17/h3,13-14H,1,4-11H2,2H3,(H,18,19)/t13-,14+/m1/s1
定義日:2015-04-01
最終更新日:2024-09-27
公開日:2015-07-29
識別子（ID）:(4R)-1-acetyl-4-(oct-7-en-1-yloxy)-L-proline
4KZ
4KZ
表記:N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide
組成式:C22 H23 B N4 O4
SMILES:c3(C(=O)NC(C(=O)NC(Cc1ccccc1)B(O)O)Cc2ccccc2)cnccn3
InChi:InChI=1S/C22H23BN4O4/c28-21(27-20(23(30)31)14-17-9-5-2-6-10-17)18(13-16-7-3-1-4-8-16)26-22(29)19-15-24-11-12-25-19/h1-12,15,18,20,30-31H,13-14H2,(H,26,29)(H,27,28)/t18-,20-/m0/s1
定義日:2015-04-02
最終更新日:2024-09-27
公開日:2016-03-16
識別子（ID）:N-[(1R)-1-(dihydroxyboranyl)-2-phenylethyl]-Nalpha-(pyrazin-2-ylcarbonyl)-L-phenylalaninamide

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