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2A1
2A1
Name:(2S)-2-aminopropan-1-ol
Formula:C3 H9 N O
SMILES:C[CH](N)CO
InChi:InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3/t3-/m0/s1
Definition date:2010-01-06
Last modified:2024-09-27
Identifier:(2S)-2-azanylpropan-1-ol
2A2
2A2
Name:4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutane-1-thiol
Formula:C14 H19 Cl N2 O S
SMILES:O=C(N2CCN(c1cccc(Cl)c1)CC2)CCCS
InChi:InChI=1S/C14H19ClN2OS/c15-12-3-1-4-13(11-12)16-6-8-17(9-7-16)14(18)5-2-10-19/h1,3-4,11,19H,2,5-10H2
Definition date:2010-09-13
Last modified:2024-09-27
Identifier:1-[4-(3-chlorophenyl)piperazin-1-yl]-4-sulfanylbutan-1-one
9TG
9TG
Name:3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid
Formula:C15 H16 B N O5 S
SMILES:c2c(C(=O)O)cc(CC(B(O)O)NC(=O)Cc1cccs1)cc2
InChi:InChI=1S/C15H16BNO5S/c18-14(9-12-5-2-6-23-12)17-13(16(21)22)8-10-3-1-4-11(7-10)15(19)20/h1-7,13,21-22H,8-9H2,(H,17,18)(H,19,20)/t13-/m0/s1
Synonyms:boronic acid transition state inhibitor EC04
Definition date:2017-06-07
Last modified:2024-09-27
Release date:2017-11-29
Identifier:3-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]benzoic acid
9TJ
9TJ
Name:3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
Formula:C17 H17 B N4 O5 S
SMILES:C(B(O)O)(Cn2cc(c1cccc(c1)C(O)=O)nn2)NC(=O)Cc3sccc3
InChi:InChI=1S/C17H17BN4O5S/c23-16(8-13-5-2-6-28-13)19-15(18(26)27)10-22-9-14(20-21-22)11-3-1-4-12(7-11)17(24)25/h1-7,9,15,26-27H,8,10H2,(H,19,23)(H,24,25)/t15-/m0/s1
Synonyms:boronic acid transition state inhibitor S03043
Definition date:2017-06-07
Last modified:2024-09-27
Release date:2017-11-29
Identifier:3-{1-[(2R)-2-borono-2-{[(thiophen-2-yl)acetyl]amino}ethyl]-1H-1,2,3-triazol-4-yl}benzoic acid
2AG
2AG
Name:(2S)-2-aminopent-4-enoic acid
Formula:C5 H9 N O2
SMILES:O=C(O)C(N)C/C=C
InChi:InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
Synonyms:L-allylglycine
Definition date:2008-04-17
Last modified:2024-09-27
Identifier:(2S)-2-aminopent-4-enoic acid
2AS
2AS
Name:(2S,3S)-3-methyl-aspartic acid
Formula:C5 H9 N O4
SMILES:O=C(O)C(C)C(N)C(=O)O
InChi:InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
Definition date:1999-08-05
Last modified:2024-09-27
Identifier:(3S)-3-methyl-L-aspartic acid
2AW
2AW
Name:6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
Formula:C14 H23 N O9 S
SMILES:O=C(OCC(S(=O)O)(C(C(=O)O)NCCC=O)C)CCCCC(=O)O
InChi:InChI=1S/C14H23NO9S/c1-14(25(22)23,12(13(20)21)15-7-4-8-16)9-24-11(19)6-3-2-5-10(17)18/h8,12,15H,2-7,9H2,1H3,(H,17,18)(H,20,21)(H,22,23)/t12-,14-/m0/s1
Definition date:2013-09-16
Last modified:2024-09-27
Release date:2014-07-30
Identifier:6-({(2R,3S)-3-carboxy-2-methyl-3-[(3-oxopropyl)amino]-2-sulfinopropyl}oxy)-6-oxohexanoic acid
9U8
9U8
Name:ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate
Formula:C34 H42 N4 O7 S
SMILES:CCOC(=O)C1CCN(CC1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O)(=O)c4ccccn4
InChi:InChI=1S/C34H42N4O7S/c1-2-45-33(41)27-17-21-38(22-18-27)34(42)37-30(24-26-12-15-29(39)16-13-26)32(40)36-28(14-11-25-8-4-3-5-9-25)19-23-46(43,44)31-10-6-7-20-35-31/h3-10,12-13,15-16,20,27-28,30,39H,2,11,14,17-19,21-24H2,1H3,(H,36,40)(H,37,42)/t28-,30-/m0/s1
Definition date:2017-07-13
Last modified:2024-09-27
Release date:2018-11-21
Identifier:ethyl 1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanylidene-1-[[(3~{S})-1-phenyl-5-pyridin-2-ylsulfonyl-pentan-3-yl]amino]propan-2-yl]carbamoyl]piperidine-4-carboxylate
9UM
9UM
Name:3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
Formula:C10 H11 Br N2 O2
SMILES:C1(=O)C(C)=C(C)N2C(=C(C(=O)N12)C)CBr
InChi:InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3
Definition date:2017-06-10
Last modified:2024-09-27
Release date:2018-01-03
Identifier:3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
2BL
2BL
Name:(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
Formula:C13 H17 N O6 S
SMILES:O=S(=O)(c1ccc(cc1)C)NC(C(=O)O)C(C(=O)O)CC
InChi:InChI=1S/C13H17NO6S/c1-3-10(12(15)16)11(13(17)18)14-21(19,20)9-6-4-8(2)5-7-9/h4-7,10-11,14H,3H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+/m1/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(3R)-3-ethyl-N-[(4-methylphenyl)sulfonyl]-L-aspartic acid
2BO
2BO
Name:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine
Formula:C12 H19 N2 O8 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(O)C
InChi:InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10+/m1/s1
Definition date:2013-09-18
Last modified:2024-09-27
Release date:2013-11-06
Identifier:N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-threonine
9UY
9UY
Name:3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Formula:C33 H38 N4 O6
SMILES:C[CH]1[CH](C=C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,19-20,34-35H,1-2,9-15H2,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1
Synonyms:Billeverdin IXa, bound form
Definition date:2017-06-13
Last modified:2024-09-27
Release date:2017-06-21
Identifier:3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
9V1
9V1
Name:3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl] methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]pro panoic acid
Formula:C33 H40 N4 O6
SMILES:CC[CH]1[CH](C)C(=O)N=C1Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,19-20,34-35H,2,7,9-15H2,1,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1
Synonyms:Billeverdin IXa, bound form
Definition date:2017-06-13
Last modified:2024-09-27
Release date:2017-06-21
Identifier:3-[2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-5-[[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
9V7
9V7
Name:phenylcarbamic acid
Formula:C7 H7 N O2
SMILES:N(C(O)=O)c1ccccc1
InChi:InChI=1S/C7H7NO2/c9-7(10)8-6-4-2-1-3-5-6/h1-5,8H,(H,9,10)
Definition date:2017-06-13
Last modified:2024-09-27
Release date:2017-08-09
Identifier:phenylcarbamic acid
9VA
9VA
Name:3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide
Formula:C8 H13 N3 O3
SMILES:C1=NC(CO)C(NC1CCC(=O)N)=O
InChi:InChI=1S/C8H13N3O3/c9-7(13)2-1-5-3-10-6(4-12)8(14)11-5/h3,5-6,12H,1-2,4H2,(H2,9,13)(H,11,14)/t5-,6-/m0/s1
Definition date:2017-06-13
Last modified:2024-09-27
Release date:2017-08-30
Identifier:3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide
2CA
2CA
Name:BENZOFURAN-2-CARBOXYLIC ACID {(S)-3-METHYL-1-[3-OXO-1-(PYRIDIN-2-YLSULFONYL)AZEPAN-4-YLCARBAMOYL]BUTYL}AMIDE
Formula:C26 H30 N4 O6 S
SMILES:O=S(=O)(c1ncccc1)N4CC(=O)C(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)CCC4
InChi:InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
Definition date:2003-01-09
Last modified:2024-09-27
Identifier:N-[(1S)-3-methyl-1-{[(4S)-3-oxo-1-(pyridin-2-ylsulfonyl)azepan-4-yl]carbamoyl}butyl]-1-benzofuran-2-carboxamide
9VP
9VP
Name:5-acetamido-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic acid
Formula:C11 H18 F N O7
SMILES:OC(=O)C1C(F)CC(C(O1)C(O)C(CO)O)NC(=O)C
InChi:InChI=1S/C11H18FNO7/c1-4(15)13-6-2-5(12)9(11(18)19)20-10(6)8(17)7(16)3-14/h5-10,14,16-17H,2-3H2,1H3,(H,13,15)(H,18,19)/t5-,6-,7-,8-,9+,10-/m1/s1
Synonyms:5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic acid
Definition date:2017-06-15
Last modified:2024-09-27
Release date:2018-02-21
Identifier:5-(acetylamino)-2,6-anhydro-3,4,5-trideoxy-3-fluoro-D-erythro-L-gluco-nononic acid
2CO
2CO
Name:S-HYDROPEROXYCYSTEINE
Formula:C3 H7 N O4 S
SMILES:O=C(O)C(N)CSOO
InChi:InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9-8-7/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
Definition date:2007-01-16
Last modified:2024-09-27
Identifier:S-hydroperoxy-L-cysteine
3WX
3WX
Name:2-methyl-L-proline
Formula:C6 H11 N O2
SMILES:O=C(O)C1(NCCC1)C
InChi:InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
Definition date:2014-12-01
Last modified:2024-09-27
Release date:2015-03-25
Identifier:2-methyl-L-proline
2DA
2DA
Name:2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE
Formula:C10 H14 N5 O5 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3
InChi:InChI=1S/C10H14N5O5P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate
2DB
2DB
Name:(S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE
Formula:C3 H10 B O6
SMILES:O[B-](O)(O)OCC(O)CO
InChi:InChI=1S/C3H10BO6/c5-1-3(6)2-10-4(7,8)9/h3,5-9H,1-2H2/q-1/t3-/m0/s1
Definition date:2006-09-19
Last modified:2024-09-27
Identifier:trihydroxy[(2S)-propane-1,2,3-triolato-kappaO~1~]borate(1-)
3X9
3X9
Name:3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
Formula:C12 H22 N2 O3 S2
SMILES:O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C
InChi:InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1
Synonyms:CYS with MTSL
Definition date:2014-12-04
Last modified:2024-09-27
Release date:2015-03-25
Identifier:3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
2DG
2DG
Name:2-deoxy-alpha-D-galactopyranose
Formula:C6 H12 O5
SMILES:OC1C(OC(O)CC1O)CO
InChi:InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5+,6-/m1/s1
Synonyms:2-deoxy-alpha-D-lyxo-hexopyranose
Definition date:2001-10-02
Last modified:2024-09-27
Identifier:2-deoxy-alpha-D-lyxo-hexopyranose
3XI
3XI
Name:N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide
Formula:C26 H44 N4 O5
SMILES:CC(C)C[CH](NC(=O)[CH](NC(=O)C1CCCCC1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:InChI=1S/C26H44N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h15-22H,5-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1
Definition date:2022-02-01
Last modified:2024-09-27
Release date:2022-04-13
Identifier:~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide
2DO
2DO
Name:(2S)-2-AMINOHEXANE-1,1-DIOL
Formula:C6 H15 N O2
SMILES:OC(O)C(N)CCCC
InChi:InChI=1S/C6H15NO2/c1-2-3-4-5(7)6(8)9/h5-6,8-9H,2-4,7H2,1H3/t5-/m0/s1
Definition date:2005-09-26
Last modified:2024-09-27
Identifier:(2S)-2-aminohexane-1,1-diol

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数据于2025-10-15公开中

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