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VQX
VQX
Name:8-azido-1-((1S,2S,3S,4S,5R,6S)-2,3,4-trihydroxy-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptan-7-yl)octan-1-one
Formula:C15 H26 N4 O5
SMILES:OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2[CH]1N2C(=O)CCCCCCCN=[N+]=[N-]
InChi:InChI=1S/C15H26N4O5/c16-18-17-7-5-3-1-2-4-6-10(21)19-11-9(8-20)13(22)15(24)14(23)12(11)19/h9,11-15,20,22-24H,1-8H2/t9-,11-,12-,13-,14-,15-,19-/m0/s1
Definition date:2023-08-07
Last modified:2024-09-27
Release date:2024-07-31
Identifier:8-azido-1-[(1~{S},2~{R},3~{S},4~{S},5~{S})-2-(hydroxymethyl)-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptan-7-yl]octan-1-one
LME
LME
Name:(2S,3R)-2-azanyl-3-methyl-pentanedioic acid
Formula:C6 H11 N O4
SMILES:O=C(O)C(N)C(CC(=O)O)C
InChi:InChI=1S/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5+/m1/s1
Synonyms:(3R)-3-methyl-L-glutamic acid
Definition date:2004-11-05
Last modified:2024-09-27
Identifier:(3R)-3-methyl-L-glutamic acid
PPI
PPI
Name:PROPANOIC ACID
Formula:C3 H6 O2
SMILES:O=C(O)CC
InChi:InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:propanoic acid
YKF
YKF
Name:methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate
Formula:C23 H21 N3 O5
SMILES:O=C(OC)NN(C=O)c1ccc(NC(=O)c2cc(Oc3ccccc3)ccc2)c(C)c1
InChi:InChI=1S/C23H21N3O5/c1-16-13-18(26(15-27)25-23(29)30-2)11-12-21(16)24-22(28)17-7-6-10-20(14-17)31-19-8-4-3-5-9-19/h3-15H,1-2H3,(H,24,28)(H,25,29)
Definition date:2023-02-09
Last modified:2024-09-27
Release date:2024-02-21
Identifier:methyl 2-formyl-2-[3-methyl-4-(3-phenoxybenzamido)phenyl]hydrazine-1-carboxylate
PPJ
PPJ
Name:N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)NORVALINE
Formula:C13 H19 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CC(O)C
InChi:InChI=1S/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-5+/t7-,11-/m0/s1
Definition date:2000-09-26
Last modified:2024-09-27
Identifier:(E,4S)-4-hydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-norvaline
X1L
X1L
Name:N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
Formula:C20 H23 F2 N3 O4 S
SMILES:FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CCS(C)(=O)=O)C1CC1
InChi:InChI=1S/C20H23F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,26)
Definition date:2023-10-19
Last modified:2024-09-27
Release date:2024-05-01
Identifier:N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
QXD
QXD
Name:5'-deoxy-5'-({[(2R)-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
Formula:C29 H43 N8 O13 P S2
SMILES:C(C(=O)NCCC(NCCSC(CS(NCC1C(C(C(O1)n2cnc3c(N)ncnc23)O)O)(=O)=O)c4cccc(c4)O)=O)(C(C)(C)COP(O)(O)=O)O
InChi:InChI=1S/C29H43N8O13PS2/c1-29(2,13-49-51(44,45)46)24(42)27(43)32-7-6-20(39)31-8-9-52-19(16-4-3-5-17(38)10-16)12-53(47,48)36-11-18-22(40)23(41)28(50-18)37-15-35-21-25(30)33-14-34-26(21)37/h3-5,10,14-15,18-19,22-24,28,36,38,40-42H,6-9,11-13H2,1-2H3,(H,31,39)(H,32,43)(H2,30,33,34)(H2,44,45,46)/t18-,19+,22-,23-,24+,28-/m1/s1
Definition date:2020-01-13
Last modified:2024-09-27
Release date:2020-06-24
Identifier:5'-deoxy-5'-({[(2R)-2-{[2-({N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
O1Y
O1Y
Name:N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide
Formula:C22 H24 Cl2 N8 O5
SMILES:c3(c(c(NC(N(c2cc(Nc1c(NC(/C=C)=O)cn(CCO)n1)ncn2)C)=O)c(Cl)c(c3)OC)Cl)OC
InChi:InChI=1S/C22H24Cl2N8O5/c1-5-17(34)27-12-10-32(6-7-33)30-21(12)28-15-9-16(26-11-25-15)31(2)22(35)29-20-18(23)13(36-3)8-14(37-4)19(20)24/h5,8-11,33H,1,6-7H2,2-4H3,(H,27,34)(H,29,35)(H,25,26,28,30)
Definition date:2019-06-04
Last modified:2024-09-27
Release date:2019-06-19
Identifier:N-{3-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl](methyl)amino}pyrimidin-4-yl)amino]-1-(2-hydroxyethyl)-1H-pyrazol-4-yl}prop-2-enamide
VR
VR
Name:2-METHYLPROPYL HYDROGEN (R)-METHYLPHOSPHONATE
Formula:C5 H13 O3 P
SMILES:O=P(O)(OCC(C)C)C
InChi:InChI=1S/C5H13O3P/c1-5(2)4-8-9(3,6)7/h5H,4H2,1-3H3,(H,6,7)
Definition date:2010-09-02
Last modified:2024-09-27
Identifier:2-methylpropyl hydrogen (R)-methylphosphonate
XTP
XTP
Name:benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
Formula:C21 H29 N3 O5
SMILES:C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2ccccc2)=O)CCN3
InChi:InChI=1S/C21H29N3O5/c25-12-17(11-16-8-9-22-19(16)26)23-20(27)18(10-14-6-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-5,14,16-18,25H,6-13H2,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
Definition date:2021-01-13
Last modified:2024-09-27
Release date:2021-07-07
Identifier:benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate
5KO
5KO
Name:(3R)-3-hydroxybutanal
Formula:C4 H8 O2
SMILES:O=CCC(C)O
InChi:InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3/t4-/m1/s1
Synonyms:Faropenem adduct
Definition date:2015-10-13
Last modified:2024-09-27
Release date:2016-10-26
Identifier:(3R)-3-hydroxybutanal
VR0
VR0
Name:N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine
Formula:C8 H17 N5 O3
SMILES:O=C(O)C(N)CCCNC(=[N@H])NC(=O)NC
InChi:InChI=1S/C8H17N5O3/c1-11-8(16)13-7(10)12-4-2-3-5(9)6(14)15/h5H,2-4,9H2,1H3,(H,14,15)(H4,10,11,12,13,16)/t5-/m0/s1
Definition date:2010-11-01
Last modified:2024-09-27
Identifier:N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithine
SXM
SXM
Name:3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid
Formula:C14 H25 N2 O10 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CC(=O)O
InChi:InChI=1S/C14H25N2O10PS/c1-14(2,8-26-27(23,24)25)12(21)13(22)16-4-3-9(17)15-5-6-28-11(20)7-10(18)19/h12,21H,3-8H2,1-2H3,(H,15,17)(H,16,22)(H,18,19)(H2,23,24,25)/t12-/m1/s1
Synonyms:THIOMALONIC ACID S-{2-[3-(2-HYDROXY-3,3-DIMETHYL-4-PHOSPHONOOXY-BUTYRYLAMINO)-PROPIONYLAMINO]-ETHYL} ESTER
Definition date:2009-03-30
Last modified:2024-09-27
Identifier:3-{[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-3-oxopropanoic acid
MFH
MFH
Name:[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propyl]carbamic acid
Formula:C10 H14 N2 O3
SMILES:N[CH](CNC(O)=O)Cc1ccc(O)cc1
InChi:InChI=1S/C10H14N2O3/c11-8(6-12-10(14)15)5-7-1-3-9(13)4-2-7/h1-4,8,12-13H,5-6,11H2,(H,14,15)/t8-/m0/s1
Definition date:2019-10-12
Last modified:2024-09-27
Release date:2021-02-17
Identifier:[(2~{S})-2-azanyl-3-(4-hydroxyphenyl)propyl]carbamic acid
XF8
XF8
Name:(2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:C28 H42 N4 O9 S2
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)(C(=O)NC1CC1)S(=O)(=O)O
InChi:InChI=1S/C28H42N4O9S2/c1-17(2)14-21(31-26(36)41-16-27(3,4)42-20-8-6-5-7-9-20)24(34)32-22(15-18-12-13-29-23(18)33)28(37,43(38,39)40)25(35)30-19-10-11-19/h5-9,17-19,21-22,37H,10-16H2,1-4H3,(H,29,33)(H,30,35)(H,31,36)(H,32,34)(H,38,39,40)/t18-,21-,22-,28-/m0/s1
Definition date:2022-11-14
Last modified:2024-09-27
Release date:2022-11-23
Identifier:(2S,3S)-1-(cyclopropylamino)-2-hydroxy-3-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butane-2-sulfonic acid
ZMD
ZMD
Name:(3S)-2,1-benzoxaborole-1,3(3H)-diol
Formula:C7 H7 B O3
SMILES:OB1OC(O)c2ccccc12
InChi:InChI=1S/C7H7BO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7,9-10H/t7-/m0/s1
Definition date:2021-05-07
Last modified:2024-09-27
Release date:2021-08-11
Identifier:(3S)-2,1-benzoxaborole-1,3(3H)-diol
SXO
SXO
Name:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
Formula:C19 H37 N2 O8 P S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)CCCCCCC
InChi:InChI=1S/C19H37N2O8PS/c1-4-5-6-7-8-9-16(23)31-13-12-20-15(22)10-11-21-18(25)17(24)19(2,3)14-29-30(26,27)28/h17,24H,4-14H2,1-3H3,(H,20,22)(H,21,25)(H2,26,27,28)/t17-/m1/s1
Definition date:2009-04-01
Last modified:2024-09-27
Identifier:S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] octanethioate
PPN
PPN
Name:PARA-NITROPHENYLALANINE
Formula:C9 H10 N2 O4
SMILES:[O-][N+](=O)c1ccc(cc1)CC(N)C(=O)O
InChi:InChI=1S/C9H10N2O4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15/h1-4,8H,5,10H2,(H,12,13)/t8-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:4-nitro-L-phenylalanine
QXH
QXH
Name:~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
Formula:C37 H47 Br2 N5 O2
SMILES:CCC(CC)(C=O)C(=O)Nc1cc(CN2CCN(CC2)Cc3ccc(Br)cc3)cc(CN4CCN(CC4)Cc5ccc(Br)cc5)c1
InChi:InChI=1S/C37H47Br2N5O2/c1-3-37(4-2,28-45)36(46)40-35-22-31(26-43-17-13-41(14-18-43)24-29-5-9-33(38)10-6-29)21-32(23-35)27-44-19-15-42(16-20-44)25-30-7-11-34(39)12-8-30/h5-12,21-23,28H,3-4,13-20,24-27H2,1-2H3,(H,40,46)
Definition date:2020-08-19
Last modified:2024-09-27
Release date:2021-06-30
Identifier:~{N}-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
O21
O21
Name:N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
Formula:C30 H36 Cl2 N8 O4
SMILES:C(CN1CCN(C)CC1)CN(C(Nc2c(c(OC)cc(c2Cl)OC)Cl)=O)c3ncnc(c3)Nc4ccccc4NC(=O)C=C
InChi:InChI=1S/C30H36Cl2N8O4/c1-5-26(41)36-21-10-7-6-9-20(21)35-24-18-25(34-19-33-24)40(12-8-11-39-15-13-38(2)14-16-39)30(42)37-29-27(31)22(43-3)17-23(44-4)28(29)32/h5-7,9-10,17-19H,1,8,11-16H2,2-4H3,(H,36,41)(H,37,42)(H,33,34,35)
Definition date:2019-06-04
Last modified:2024-09-27
Release date:2019-06-19
Identifier:N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
MFL
MFL
Name:tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
Formula:C25 H37 N5 O7
SMILES:CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)N3C=CC=C(NC(=O)OC(C)(C)C)C3=O
InChi:InChI=1S/C25H37N5O7/c1-25(2,3)37-24(36)29-16-6-5-11-30(23(16)35)18(12-14-7-8-14)21(33)28-17(19(31)22(34)26-4)13-15-9-10-27-20(15)32/h5-6,11,14-15,17-19,31H,7-10,12-13H2,1-4H3,(H,26,34)(H,27,32)(H,28,33)(H,29,36)/t15-,17-,18-,19+/m0/s1
Synonyms:tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(methylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate
Definition date:2022-07-27
Last modified:2024-09-27
Release date:2023-08-16
Identifier:~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-[[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate
QXK
QXK
Name:2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
Formula:C29 H35 N3 O2
SMILES:CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3cccc4ccccc34)c1
InChi:InChI=1S/C29H35N3O2/c1-3-29(4-2,22-33)28(34)30-26-13-7-9-23(19-26)20-31-15-17-32(18-16-31)21-25-12-8-11-24-10-5-6-14-27(24)25/h5-14,19,22H,3-4,15-18,20-21H2,1-2H3,(H,30,34)
Definition date:2020-08-19
Last modified:2024-09-27
Release date:2021-06-30
Identifier:2-ethyl-2-methanoyl-~{N}-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide
LML
LML
Name:ISOBUTYL MALONIC ACID
Formula:C7 H12 O4
SMILES:O=C(O)C(C(=O)O)CC(C)C
InChi:InChI=1S/C7H12O4/c1-4(2)3-5(6(8)9)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(2-methylpropyl)propanedioic acid
VR4
VR4
Name:N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide
Formula:C29 H38 N4 O6
SMILES:C(c1ccccc1)OC(NC(C(=O)NC(C(O)C(NCc2ccccc2)=O)CC3CCNC3=O)CC(C)C)=O
InChi:InChI=1S/C29H38N4O6/c1-19(2)15-24(33-29(38)39-18-21-11-7-4-8-12-21)27(36)32-23(16-22-13-14-30-26(22)35)25(34)28(37)31-17-20-9-5-3-6-10-20/h3-12,19,22-25,34H,13-18H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)/t22-,23-,24-,25+/m0/s1
Synonyms: GC376 alpha-ketoamide analog (bound form)
Definition date:2020-09-09
Last modified:2024-09-27
Release date:2021-01-13
Identifier:N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide
N95
N95
Name:[1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid
Formula:C7 H6 B Cl N4 O2
SMILES:Clc1ncnc(c1)n2ncc(c2)B(O)O
InChi:InChI=1S/C7H6BClN4O2/c9-6-1-7(11-4-10-6)13-3-5(2-12-13)8(14)15/h1-4,14-15H
Definition date:2013-08-06
Last modified:2024-09-27
Release date:2014-07-30
Identifier:[1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl]boronic acid

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