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KCQ
KCQ
Name:(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRROLIDIN-2-ONE
Formula:C8 H14 N2 O2
SMILES:O=C1NCCC1CC(N)C(=O)C
InChi:InChI=1S/C8H14N2O2/c1-5(11)7(9)4-6-2-3-10-8(6)12/h6-7H,2-4,9H2,1H3,(H,10,12)/t6-,7-/m0/s1
Definition date:2007-06-07
Last modified:2024-09-27
Identifier:(3S)-3-[(2S)-2-amino-3-oxobutyl]pyrrolidin-2-one
KCR
KCR
Name:N-6-crotonyl-L-lysine
Formula:C10 H18 N2 O3
SMILES:NC(C(O)=O)CCCCNC(=O)[C@H]=[C@H]C
InChi:InChI=1S/C10H18N2O3/c1-2-5-9(13)12-7-4-3-6-8(11)10(14)15/h2,5,8H,3-4,6-7,11H2,1H3,(H,12,13)(H,14,15)/b5-2+/t8-/m0/s1
Definition date:2015-03-26
Last modified:2024-09-27
Release date:2015-09-16
Identifier:N~6~-[(2E)-but-2-enoyl]-L-lysine
VP1
VP1
Name:Fluorenylmethyloxycarbonyl chloride
Formula:C15 H11 Cl O2
SMILES:ClC(=O)OCC1c2ccccc2c3ccccc13
InChi:InChI=1S/C15H11ClO2/c16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2
Definition date:2023-03-22
Last modified:2024-09-27
Release date:2024-02-21
Identifier:9~{H}-fluoren-9-ylmethyl carbonochloridate
YVM
YVM
Name:4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Formula:C35 H43 F N4 O7
SMILES:Fc1ccc(cc1)CC(NC(=O)CCOCC#C)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
InChi:InChI=1S/C35H43FN4O7/c1-3-19-46-20-17-31(41)39-29(22-25-10-12-27(36)13-11-25)35(45)40-30(21-24-8-6-5-7-9-24)34(44)38-28(14-15-32(42)47-4-2)23-26-16-18-37-33(26)43/h1,5-13,26,28-30H,4,14-23H2,2H3,(H,37,43)(H,38,44)(H,39,41)(H,40,45)/t26-,28+,29+,30-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
N6U
N6U
Name:~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
Formula:C9 H11 N3 O2 S
SMILES:CC[S](=O)(=O)Nc1ccnc2[nH]ccc12
InChi:InChI=1S/C9H11N3O2S/c1-2-15(13,14)12-8-4-6-11-9-7(8)3-5-10-9/h3-6H,2H2,1H3,(H2,10,11,12)
Definition date:2022-08-12
Last modified:2024-09-27
Release date:2022-09-28
Identifier:~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethanesulfonamide
QH4
QH4
Name:{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
Formula:C32 H39 N7 O2
SMILES:C(C#N)C1CN(CCN1C(=O)CC)c2nc(nc3CN(CCc23)c4c5c(ccc4)cccc5)OCC6CCCN6C
InChi:InChI=1S/C32H39N7O2/c1-3-30(40)39-19-18-38(20-24(39)13-15-33)31-27-14-17-37(29-12-6-9-23-8-4-5-11-26(23)29)21-28(27)34-32(35-31)41-22-25-10-7-16-36(25)2/h4-6,8-9,11-12,24-25H,3,7,10,13-14,16-22H2,1-2H3/t24-,25-/m0/s1
Definition date:2019-11-01
Last modified:2024-09-27
Release date:2020-04-22
Identifier:{(2S)-4-[2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-7-(naphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl}acetonitrile
PNH
PNH
Name:pentan-2-one
Formula:C5 H10 O
SMILES:O=C(C)CCC
InChi:InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
Definition date:2007-11-30
Last modified:2024-09-27
Identifier:pentan-2-one
QVA
QVA
Name:(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
Formula:C7 H11 N O7 S
SMILES:NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O
InChi:InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1
Definition date:2019-12-20
Last modified:2024-09-27
Release date:2020-12-30
Identifier:(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
UUU
UUU
Name:(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:C7 H15 N O5
SMILES:C1(C(C(C(C(C1CO)N)O)O)O)O
InChi:InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4-,5-,6-,7-/m0/s1
Definition date:2016-04-13
Last modified:2024-09-27
Release date:2017-05-10
Identifier:(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
XD1
XD1
Name:(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:C8 H14 N2 O3 S
SMILES:O=C(O)C1NC(SC1(C)C)C(N)C=O
InChi:InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1
Synonyms:6-aminopenicillian, bound form
Definition date:2010-06-08
Last modified:2024-09-27
Identifier:(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
YVP
YVP
Name:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
Formula:C31 H40 N6 O5
SMILES:CC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CCOCC#C)Cc1ccccc1
InChi:InChI=1S/C31H40N6O5/c1-3-18-42-19-16-28(39)35-26(20-23-11-6-4-7-12-23)29(40)37-27(21-24-13-8-5-9-14-24)30(41)36-25(22(2)38)15-10-17-34-31(32)33/h1,4-9,11-14,25-27H,10,15-21H2,2H3,(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34)/t25-,26+,27-/m0/s1
Definition date:2021-04-01
Last modified:2024-09-27
Release date:2022-10-12
Identifier:N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide
S2B
S2B
Name:3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
Formula:C16 H12 B2 O8
SMILES:O[B-]1(O)OC(=O)c2cc(C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12
InChi:InChI=1S/C16H12B2O8/c19-15-11-7-9(3-5-13(11)17(21,22)25-15)1-2-10-4-6-14-12(8-10)16(20)26-18(14,23)24/h1-8,21-24H/q-2/b2-1+
Definition date:2019-08-20
Last modified:2024-09-27
Release date:2021-01-27
Identifier:3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
XRE
XRE
Name:5-hydroxyproline
Formula:C5 H9 N O3
SMILES:O[CH]1CC[CH](N1)C(O)=O
InChi:InChI=1S/C5H9NO3/c7-4-2-1-3(6-4)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4-/m0/s1
Synonyms:(2~{S},5~{S})-5-oxidanylpyrrolidine-2-carboxylic acid
Definition date:2023-11-08
Last modified:2024-09-27
Release date:2024-09-25
Identifier:(2~{S},5~{S})-5-oxidanylpyrrolidine-2-carboxylic acid
XD2
XD2
Name:(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:C18 H20 N6 O5 S2
SMILES:O=CC(NC(=O)C(O)c1ccccc1)C2SCC(=C(N2)C(=O)O)CSc3nnnn3C
InChi:InChI=1S/C18H20N6O5S2/c1-24-18(21-22-23-24)31-9-11-8-30-16(20-13(11)17(28)29)12(7-25)19-15(27)14(26)10-5-3-2-4-6-10/h2-7,12,14,16,20,26H,8-9H2,1H3,(H,19,27)(H,28,29)/t12-,14-,16-/m1/s1
Synonyms:Cefamandole, bound form
Definition date:2010-06-09
Last modified:2024-09-27
Identifier:(2R)-2-[(1R)-1-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-2-oxoethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
4BF
4BF
Name:4-BROMO-L-PHENYLALANINE
Formula:C9 H10 Br N O2
SMILES:Brc1ccc(cc1)CC(C(=O)O)N
InChi:InChI=1S/C9H10BrNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Synonyms:P-BROMO-L-PHENYLALANINE
Definition date:2005-08-22
Last modified:2024-09-27
Identifier:4-bromo-L-phenylalanine
UUW
UUW
Name:N-(4-(dibenzylamino)-4-oxobutyl)-2-(5-(dimethylamino)pentanamido)-4-methylpentanamide
Formula:C31 H46 N4 O3
SMILES:CC(C)C[CH](NC(=O)CCCCN(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C31H46N4O3/c1-25(2)22-28(33-29(36)18-11-12-21-34(3)4)31(38)32-20-13-19-30(37)35(23-26-14-7-5-8-15-26)24-27-16-9-6-10-17-27/h5-10,14-17,25,28H,11-13,18-24H2,1-4H3,(H,32,38)(H,33,36)/t28-/m0/s1
Synonyms:(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide
Definition date:2021-03-21
Last modified:2024-09-27
Release date:2021-09-08
Identifier:(2~{S})-~{N}-[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]-2-[5-(dimethylamino)pentanoylamino]-4-methyl-pentanamide
QVE
QVE
Name:8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
Formula:C12 H10 N2 O5
SMILES:Nc1cccc2c(OCC(O)=O)cc(nc12)C(O)=O
InChi:InChI=1S/C12H10N2O5/c13-7-3-1-2-6-9(19-5-10(15)16)4-8(12(17)18)14-11(6)7/h1-4H,5,13H2,(H,15,16)(H,17,18)
Definition date:2016-05-24
Last modified:2024-09-27
Release date:2017-03-01
Identifier:8-azanyl-4-(2-hydroxy-2-oxoethyloxy)quinoline-2-carboxylic acid
Y51
Y51
Name:(1R,2S)-2-((S)-2-(((((1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
Formula:C22 H35 N3 O8 S
SMILES:CC(C)C[CH](NC(=O)OC[CH]1C[CH]2C[CH]1C=C2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S](O)(=O)=O
InChi:InChI=1S/C22H35N3O8S/c1-12(2)7-17(25-22(29)33-11-16-9-13-3-4-14(16)8-13)20(27)24-18(21(28)34(30,31)32)10-15-5-6-23-19(15)26/h3-4,12-18,21,28H,5-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,14+,15-,16+,17-,18-,21+/m0/s1
Definition date:2021-02-03
Last modified:2024-09-27
Release date:2021-02-17
Identifier:(2~{S})-2-[[(2~{S})-2-[[(1~{S},2~{S},4~{S})-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
SVS
SVS
Name:5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
Formula:C18 H22 N6 O6 S
SMILES:O=S(=O)(NCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCc4ccccc4O
InChi:InChI=1S/C18H22N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-4,8-9,12,14-15,18,23,25-27H,5-7H2,(H2,19,20,21)/t12-,14-,15-,18-/m1/s1
Definition date:2011-04-12
Last modified:2024-09-27
Identifier:5'-deoxy-5'-({[2-(2-hydroxyphenyl)ethyl]sulfonyl}amino)adenosine
KCX
KCX
Name:LYSINE NZ-CARBOXYLIC ACID
Formula:C7 H14 N2 O4
SMILES:O=C(O)NCCCCC(C(=O)O)N
InChi:InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:N~6~-carboxy-L-lysine
ZJU
ZJU
Name:N-SUCCINYL-ASPARTIC ACID
Formula:C8 H11 N O7
SMILES:OC(=O)CCC(=O)N[CH](CC(O)=O)C(O)=O
InChi:InChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1
Synonyms:2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid
Definition date:2024-01-22
Last modified:2024-09-27
Release date:2024-04-24
Identifier:2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid
KCY
KCY
Name:D-homocysteine
Formula:C4 H9 N O2 S
SMILES:C(C(N)CCS)(=O)O
InChi:InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
Definition date:2015-03-10
Last modified:2024-09-27
Release date:2015-04-15
Identifier:D-homocysteine
N6Z
N6Z
Name:~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
Formula:C27 H29 F2 N5 O3
SMILES:CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C
InChi:InChI=1S/C27H29F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,33,36)(H2,30,31,32)
Definition date:2019-11-14
Last modified:2024-09-27
Release date:2020-03-04
Identifier:~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
S2D
S2D
Name:N-BENZOYL-D-ALANINE
Formula:C10 H11 N O3
SMILES:O=C(NC(C(=O)O)C)c1ccccc1
InChi:InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1
Definition date:2006-12-23
Last modified:2024-09-27
Identifier:N-benzoyl-D-alanine
UHC
UHC
Name:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate
Formula:C19 H35 N2 O9 P S
SMILES:CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C19H35N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h17,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t17-/m1/s1
Definition date:2023-06-02
Last modified:2024-09-27
Release date:2023-11-15
Identifier:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate

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