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NRL
NRL
表記:N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine
組成式:C12 H17 N5 O5
SMILES:OC(=O)CN(C1COCC1N)C(=O)CN1C=CC(N)=NC1=O
InChi:InChI=1S/C12H17N5O5/c13-7-5-22-6-8(7)17(4-11(19)20)10(18)3-16-2-1-9(14)15-12(16)21/h1-2,7-8H,3-6,13H2,(H,19,20)(H2,14,15,21)/t7-,8-/m0/s1
定義日:2022-04-07
最終更新日:2024-09-27
公開日:2023-04-05
識別子（ID）:N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]glycine
ZRT
ZRT
表記:N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
組成式:C30 H36 N8 O3
SMILES:CN(C)Cc1cn(nc1c1ccccc1)c1nc(ncc1)Nc1cc(NC(=O)CC)c(cc1OC)N1CCOCC1
InChi:InChI=1S/C30H36N8O3/c1-5-28(39)32-23-17-24(26(40-4)18-25(23)37-13-15-41-16-14-37)33-30-31-12-11-27(34-30)38-20-22(19-36(2)3)29(35-38)21-9-7-6-8-10-21/h6-12,17-18,20H,5,13-16,19H2,1-4H3,(H,32,39)(H,31,33,34)
別名:lazertinib, bound form
定義日:2022-04-18
最終更新日:2024-09-27
公開日:2022-11-23
識別子（ID）:N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide
NRO
NRO
表記:3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
組成式:C16 H15 N O5
SMILES:[O-][N+](=O)/C(=Cc1oc(cc1)c2cccc(C(=O)O)c2)CCC
InChi:InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
定義日:2008-03-17
最終更新日:2024-09-27
識別子（ID）:3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid
YC5
YC5
表記:4-azanyl-3-fluoranyl-benzenethiol
組成式:C6 H6 F N S
SMILES:Nc1ccc(S)cc1F
InChi:InChI=1S/C6H6FNS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2
定義日:2023-06-13
最終更新日:2024-09-27
公開日:2023-06-28
識別子（ID）:4-azanyl-3-fluoranyl-benzenethiol
NRP
NRP
表記:{4-[(4-hydroxyphenyl)methylidene]-2-[(1E)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
組成式:C17 H19 N3 O4
SMILES:O=C1C(N=C(C(=[N@H])CC(C)C)N1CC(=O)O)=C/c2ccc(O)cc2
InChi:InChI=1S/C17H19N3O4/c1-10(2)7-13(18)16-19-14(17(24)20(16)9-15(22)23)8-11-3-5-12(21)6-4-11/h3-6,8,10,18,21H,7,9H2,1-2H3,(H,22,23)/b14-8+,18-13+
別名:CHROMOPHORE (LEU-TYR-GLY)
定義日:2010-04-07
最終更新日:2024-09-27
識別子（ID）:{(4E)-4-(4-hydroxybenzylidene)-2-[(1E)-3-methylbutanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
NRQ
NRQ
表記:{(4Z)-4-(4-hydroxybenzylidene)-2-[3-(methylthio)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
組成式:C16 H17 N3 O4 S
SMILES:O=C1C(N=C(C(=[N@H])CCSC)N1CC(=O)O)=Cc2ccc(O)cc2
InChi:InChI=1S/C16H17N3O4S/c1-24-7-6-12(17)15-18-13(16(23)19(15)9-14(21)22)8-10-2-4-11(20)5-3-10/h2-5,8,17,20H,6-7,9H2,1H3,(H,21,22)/b13-8-,17-12-
別名:CHROMOPHORE (MET-TYR-GLY)
定義日:2003-10-07
最終更新日:2024-09-27
識別子（ID）:{(4Z)-4-[(4-hydroxyphenyl)methylidene]-2-[(1Z)-3-(methylsulfanyl)propanimidoyl]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
YPC
YPC
表記:S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
組成式:C50 H95 N O7 S
SMILES:O=C(OC(CSCC(NC(=O)CCCCCCCCCCCCCC)C(=O)O)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCC
InChi:InChI=1S/C50H95NO7S/c1-4-7-10-13-16-19-22-24-26-29-31-34-37-40-48(53)57-42-45(58-49(54)41-38-35-32-28-21-18-15-12-9-6-3)43-59-44-46(50(55)56)51-47(52)39-36-33-30-27-25-23-20-17-14-11-8-5-2/h45-46H,4-44H2,1-3H3,(H,51,52)(H,55,56)/t45-,46+/m0/s1
定義日:2021-04-09
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:S-[(2S)-3-(hexadecanoyloxy)-2-(tridecanoyloxy)propyl]-N-pentadecanoyl-D-cysteine
FOA
FOA
表記:2-FUROIC ACID
組成式:C5 H4 O3
SMILES:O=C(O)c1occc1
InChi:InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
定義日:2006-03-10
最終更新日:2024-09-27
識別子（ID）:furan-2-carboxylic acid
A1IMU
A1IMU
表記:(2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide
組成式:C27 H34 N6 O6
SMILES:CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)Nc4ccccc4)C3=O
InChi:InChI=1S/C27H34N6O6/c1-28-25(37)22(34)20(15-17-11-12-29-23(17)35)31-24(36)21(14-16-9-10-16)33-13-5-8-19(26(33)38)32-27(39)30-18-6-3-2-4-7-18/h2-8,13,16-17,20-22,34H,9-12,14-15H2,1H3,(H,28,37)(H,29,35)(H,31,36)(H2,30,32,39)/t17-,20+,21?,22+/m1/s1
定義日:2024-08-28
最終更新日:2024-09-27
公開日:2024-09-11
識別子（ID）:(2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide
YPK
YPK
表記:[(3S)-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
組成式:C26 H41 N7 O3
SMILES:CC(C)c1cnn2c(NC3CCN(CC3)C(=O)O[CH]4CCN(C4)C(=O)CCCN(C)C)cc(C)nc12
InChi:InChI=1S/C26H41N7O3/c1-18(2)22-16-27-33-23(15-19(3)28-25(22)33)29-20-8-12-31(13-9-20)26(35)36-21-10-14-32(17-21)24(34)7-6-11-30(4)5/h15-16,18,20-21,29H,6-14,17H2,1-5H3/t21-/m0/s1
別名:HYDROXYETHYLAMINE BACE INHIBITOR
定義日:2023-12-08
最終更新日:2024-09-27
公開日:2024-05-29
識別子（ID）:[(3~{S})-1-[4-(dimethylamino)butanoyl]pyrrolidin-3-yl] 4-[(5-methyl-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-7-yl)amino]piperidine-1-carboxylate
FOD
FOD
表記:(2S)-2-amino-4-[1-(trans-4-hydroxycyclohexyl)-1H-1,2,3-triazol-4-yl]butanoic acid
組成式:C12 H20 N4 O3
SMILES:c1(nnn(c1)C2CCC(CC2)O)CCC(N)C(O)=O
InChi:InChI=1S/C12H20N4O3/c13-11(12(18)19)6-1-8-7-16(15-14-8)9-2-4-10(17)5-3-9/h7,9-11,17H,1-6,13H2,(H,18,19)/t9-,10-,11-/m0/s1
定義日:2018-04-11
最終更新日:2024-09-27
公開日:2019-02-20
識別子（ID）:(2S)-2-amino-4-[1-(trans-4-hydroxycyclohexyl)-1H-1,2,3-triazol-4-yl]butanoic acid
FOE
FOE
表記:2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(4-FLUORO-PHENYL)-N-ISOPROPYL-ACETAMIDE
組成式:C14 H19 F N2 O3 S
SMILES:O=C(O)C(N)CSCC(=O)N(c1ccc(F)cc1)C(C)C
InChi:InChI=1S/C14H19FN2O3S/c1-9(2)17(11-5-3-10(15)4-6-11)13(18)8-21-7-12(16)14(19)20/h3-6,9,12H,7-8,16H2,1-2H3,(H,19,20)/t12-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:S-{2-[(4-fluorophenyl)(1-methylethyl)amino]-2-oxoethyl}-L-cysteine
YCH
YCH
表記:[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
組成式:C3 H7 B O4
SMILES:OC[CH]1COB(O)O1
InChi:InChI=1S/C3H7BO4/c5-1-3-2-7-4(6)8-3/h3,5-6H,1-2H2/t3-/m0/s1
定義日:2023-06-13
最終更新日:2024-09-27
公開日:2024-01-17
識別子（ID）:[(4~{S})-2-oxidanyl-1,3,2-dioxaborolan-4-yl]methanol
ZS8
ZS8
表記:(2S)-2-amino-2-methyldec-8-ynoic acid
組成式:C11 H19 N O2
SMILES:NC(C(=O)O)(C)CCCCCC#CC
InChi:InChI=1S/C11H19NO2/c1-3-4-5-6-7-8-9-11(2,12)10(13)14/h5-9,12H2,1-2H3,(H,13,14)/t11-/m0/s1
定義日:2016-04-06
最終更新日:2024-09-27
公開日:2016-10-19
識別子（ID）:(2S)-2-amino-2-methyldec-8-ynoic acid
Z9J
Z9J
表記:3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}propanoic acid
組成式:C13 H19 N O2 S2
SMILES:NCCSCc1cccc(CSCCC(O)=O)c1
InChi:InChI=1S/C13H19NO2S2/c14-5-7-18-10-12-3-1-2-11(8-12)9-17-6-4-13(15)16/h1-3,8H,4-7,9-10,14H2,(H,15,16)
別名:3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid
定義日:2024-01-22
最終更新日:2024-09-27
公開日:2024-04-24
識別子（ID）:3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid
ZS9
ZS9
表記:dehydrocostus lactone, bound form
組成式:C15 H20 O2
SMILES:C=C1CCC2C(C)C(=O)OC2C2C1CCC2=C
InChi:InChI=1S/C15H20O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h10-14H,1-2,4-7H2,3H3/t10-,11-,12+,13-,14+/m0/s1
定義日:2023-07-03
最終更新日:2024-09-27
公開日:2024-07-03
識別子（ID）:(3S,3aR,6aR,9aR,9bR)-3-methyl-6,9-dimethylidenedecahydroazuleno[4,5-b]furan-2(3H)-one
YCK
YCK
表記:N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
組成式:C17 H35 N4 O8 P
SMILES:O=P(O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(N)CC(C)C
InChi:InChI=1S/C17H35N4O8P/c1-11(2)9-12(18)15(24)21-8-7-19-13(22)5-6-20-16(25)14(23)17(3,4)10-29-30(26,27)28/h11-12,14,23H,5-10,18H2,1-4H3,(H,19,22)(H,20,25)(H,21,24)(H2,26,27,28)/t12-,14-/m0/s1
定義日:2023-01-24
最終更新日:2024-09-27
公開日:2023-06-21
識別子（ID）:N-[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]-L-leucinamide
YCL
YCL
表記:2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
組成式:C15 H19 Cl N4 O4
SMILES:ClCC(=[N@H])NCCCC(C(=O)N)NC(=O)c1ccccc1C(=O)O
InChi:InChI=1S/C15H19ClN4O4/c16-8-12(17)19-7-3-6-11(13(18)21)20-14(22)9-4-1-2-5-10(9)15(23)24/h1-2,4-5,11H,3,6-8H2,(H2,17,19)(H2,18,21)(H,20,22)(H,23,24)/t11-/m0/s1
別名:o-Cl-amidine
定義日:2011-08-08
最終更新日:2024-09-27
識別子（ID）:2-{[(2S)-1-amino-5-{[(1Z)-2-chloroethanimidoyl]amino}-1-oxopentan-2-yl]carbamoyl}benzoic acid
YPP
YPP
表記:Hydrolyzed piperacillin
組成式:C23 H29 N5 O8 S
SMILES:O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NC(=O)N3C(=O)C(=O)N(CC)CC3
InChi:InChI=1S/C23H29N5O8S/c1-4-27-10-11-28(19(31)18(27)30)22(36)25-13(12-8-6-5-7-9-12)16(29)24-14(20(32)33)17-26-15(21(34)35)23(2,3)37-17/h5-9,13-15,17,26H,4,10-11H2,1-3H3,(H,24,29)(H,25,36)(H,32,33)(H,34,35)/t13-,14+,15+,17-/m1/s1
別名:(2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
定義日:2011-01-06
最終更新日:2024-09-27
識別子（ID）:(2R,4S)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
ZSC
ZSC
表記:5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
組成式:C10 H11 N O6 S
SMILES:O=S(=O)(N(c1cc(cc(c1)C(=O)O)C(=O)O)C)C
InChi:InChI=1S/C10H11NO6S/c1-11(18(2,16)17)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)
定義日:2011-12-08
最終更新日:2024-09-27
公開日:2012-11-16
識別子（ID）:5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxylic acid
YCM
YCM
表記:S-(2-AMINO-2-OXOETHYL)-L-CYSTEINE
組成式:C5 H10 N2 O3 S
SMILES:O=C(O)C(N)CSCC(=O)N
InChi:InChI=1S/C5H10N2O3S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
別名:CYSTEINE-S-ACETAMIDE
定義日:2002-02-18
最終更新日:2024-09-27
識別子（ID）:S-(2-amino-2-oxoethyl)-L-cysteine
ZA2
ZA2
表記:[(2-CHLOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
組成式:C8 H10 B Cl N O4
SMILES:O[B-](O)(O)CNC(=O)c1ccccc1Cl
InChi:InChI=1S/C8H10BClNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1
別名:2-CHLOROBENZAMIDOMETHYLBORONIC ACID
定義日:2010-12-15
最終更新日:2024-09-27
識別子（ID）:[(2-chlorophenyl)carbonylamino]methyl-trihydroxy-boron
YCP
YCP
表記:(2S)-piperidine-2-carboxylic acid
組成式:C6 H11 N O2
SMILES:OC(=O)[CH]1CCCCN1
InChi:InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
定義日:2010-01-07
最終更新日:2024-09-27
識別子（ID）:(2S)-piperidine-2-carboxylic acid
ZA3
ZA3
表記:TRIHYDROXY-[[(2-NITROPHENYL)CARBONYLAMINO]METHYL]BORON
組成式:C8 H10 B N2 O6
SMILES:O[B-](O)(O)CNC(=O)c1ccccc1[N+]([O-])=O
InChi:InChI=1S/C8H10BN2O6/c12-8(10-5-9(13,14)15)6-3-1-2-4-7(6)11(16)17/h1-4,13-15H,5H2,(H,10,12)/q-1
定義日:2010-12-15
最終更新日:2024-09-27
識別子（ID）:trihydroxy-[[(2-nitrophenyl)carbonylamino]methyl]boron
ZA4
ZA4
表記:[(2-FLUOROPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
組成式:C8 H10 B F N O4
SMILES:O[B-](O)(O)CNC(=O)c1ccccc1F
InChi:InChI=1S/C8H10BFNO4/c10-7-4-2-1-3-6(7)8(12)11-5-9(13,14)15/h1-4,13-15H,5H2,(H,11,12)/q-1
定義日:2010-12-15
最終更新日:2024-09-27
識別子（ID）:[(2-fluorophenyl)carbonylamino]methyl-trihydroxy-boron

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