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N40
N40
Name:3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
Formula:C24 H45 N3 O5 S
SMILES:C(CCCCCCC)S(NC(CC1CCCCC1)C(NC(CO)CC2CCNC2=O)=O)(=O)=O
InChi:InChI=1S/C24H45N3O5S/c1-2-3-4-5-6-10-15-33(31,32)27-22(16-19-11-8-7-9-12-19)24(30)26-21(18-28)17-20-13-14-25-23(20)29/h19-22,27-28H,2-18H2,1H3,(H,25,29)(H,26,30)/t20-,21-,22-/m0/s1
Synonyms:3-cyclohexyl-N~2~-(octylsulfonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide (bound form)
Definition date:2016-09-12
Last modified:2024-09-27
Release date:2016-11-23
Identifier:3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-(octylsulfonyl)-L-alaninamide
U0R
U0R
Name:5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Formula:C13 H8 Br2 Cl N O2
SMILES:O=Cc1ncc(Br)cc1OCc1cc(Br)ccc1Cl
InChi:InChI=1S/C13H8Br2ClNO2/c14-9-1-2-11(16)8(3-9)7-19-13-4-10(15)5-17-12(13)6-18/h1-6H,7H2
Definition date:2022-08-01
Last modified:2024-09-27
Release date:2023-07-05
Identifier:5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
TM8
TM8
Name:Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
Formula:C33 H34 N2 O5 S
SMILES:N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CCS(c3ccccc3)(=O)=O)Cc4ccccc4
InChi:InChI=1S/C33H34N2O5S/c36-32(31(24-27-15-7-2-8-16-27)35-33(37)40-25-28-17-9-3-10-18-28)34-29(23-26-13-5-1-6-14-26)21-22-41(38,39)30-19-11-4-12-20-30/h1-20,29,31H,21-25H2,(H,34,36)(H,35,37)/t29-,31+/m1/s1
Definition date:2019-11-07
Last modified:2024-09-27
Release date:2020-11-25
Identifier:Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
P6F
P6F
Name:1,6-di-O-phosphono-D-fructose
Formula:C6 H14 O12 P2
SMILES:O=P(O)(O)OCC(=O)C(O)C(O)C(O)COP(=O)(O)O
InChi:InChI=1S/C6H14O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,5-,6-/m1/s1
Definition date:2009-03-02
Last modified:2024-09-27
Identifier:1,6-di-O-phosphono-D-fructose
L3F
L3F
Name:(phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate
Formula:C22 H28 N2 O4
SMILES:CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)Cc2ccccc2
InChi:InChI=1S/C22H28N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,16,19-20,25H,13-15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
Synonyms:benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Definition date:2022-06-14
Last modified:2024-09-27
Release date:2023-07-05
Identifier:(phenylmethyl) ~{N}-[(2~{S})-3-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate
WGU
WGU
Name:(1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:C24 H36 F N3 O9 S
SMILES:CC(C)CC(NC(=O)OCC(C)(C)Oc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C24H36FN3O9S/c1-14(2)11-18(28-23(32)36-13-24(3,4)37-17-7-5-16(25)6-8-17)21(30)27-19(22(31)38(33,34)35)12-15-9-10-26-20(15)29/h5-8,14-15,18-19,22,31H,9-13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t15-,18-,19-,22-/m0/s1
Definition date:2022-09-08
Last modified:2024-09-27
Release date:2022-09-14
Identifier:(1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
M9P
M9P
Name:amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium
Formula:C7 H16 F3 N4 O
SMILES:FC(F)(F)C(O)C(N)CCCNC(=[NH2+])N
InChi:InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1
Definition date:2013-09-18
Last modified:2024-09-27
Release date:2014-07-08
Identifier:amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium
N42
N42
Name:N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
Formula:C38 H41 N5 O5
SMILES:C=[C@H]C(=O)Nc2c(C(=O)N1CCOCC1)ccc(c2)NC3=CC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
InChi:InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
Definition date:2016-04-20
Last modified:2024-09-27
Release date:2017-04-19
Identifier:N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
PJ7
PJ7
Name:4-aminofuran-2-carboxylic acid
Formula:C5 H5 N O3
SMILES:O=C(O)c1occ(N)c1
InChi:InChI=1S/C5H5NO3/c6-3-1-4(5(7)8)9-2-3/h1-2H,6H2,(H,7,8)
Definition date:2010-10-20
Last modified:2024-09-27
Identifier:4-aminofuran-2-carboxylic acid
VLE
VLE
Name:1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one
Formula:C25 H25 Cl N6 O2
SMILES:CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
InChi:InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1
Definition date:2021-05-27
Last modified:2024-09-27
Release date:2022-04-20
PJA
PJA
Name:4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
Formula:C18 H14 O8
SMILES:O=C(O)c1c2Oc3c(C(=O)Oc2c(c(OC)c1)C)c(cc(O)c3C=O)C
InChi:InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)
Synonyms:Psoromic acid
Definition date:2012-05-08
Last modified:2024-09-27
Identifier:4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
LV0
LV0
Name:~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide
Formula:C21 H21 N3 O3 S
SMILES:O[CH]([CH](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3
InChi:InChI=1S/C21H21N3O3S/c25-19(21(27)23-14-18-22-11-12-28-18)17(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-12,17,19,25H,13-14H2,(H,23,27)(H,24,26)/t17-,19+/m1/s1
Definition date:2022-12-08
Last modified:2024-09-27
Release date:2023-03-29
Identifier:~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide
TMD
TMD
Name:(6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
Formula:C10 H21 N O3
SMILES:O=C(O)C(NC)C(O)C(CCCC)C
InChi:InChI=1S/C10H21NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h7-9,11-12H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:4-butyl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid
M9W
M9W
Name:Enmetazobactam derived trans-enamine adduct
Formula:C11 H17 N4 O6 S
SMILES:C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1
InChi:InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1
Synonyms:(2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid
Definition date:2019-10-10
Last modified:2024-09-27
Release date:2020-11-18
Identifier:(2~{S},3~{S})-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]-3-sulfino-butanoic acid
TME
TME
Name:PROPANE
Formula:C3 H8
SMILES:CCC
InChi:InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
Definition date:2001-01-24
Last modified:2024-09-27
Identifier:propane
U0Y
U0Y
Name:1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
Formula:C14 H18 N2 O2
SMILES:N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O
InChi:InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/h3-6H,7-10H2,1-2H3
Definition date:2020-04-08
Last modified:2024-09-27
Release date:2020-04-15
Identifier:1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
P6N
P6N
Name:(2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one
Formula:C11 H12 O
SMILES:C[CH]1CCc2ccccc2C1=O
InChi:InChI=1S/C11H12O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-5,8H,6-7H2,1H3/t8-/m0/s1
Definition date:2020-04-16
Last modified:2024-09-27
Release date:2020-04-29
Identifier:(2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one
PJE
PJE
Name:(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid
Formula:C9 H14 N2 O3
SMILES:N[CH](C[CH]1CCNC1=O)C=CC(O)=O
InChi:InChI=1S/C9H14N2O3/c10-7(1-2-8(12)13)5-6-3-4-11-9(6)14/h1-2,6-7H,3-5,10H2,(H,11,14)(H,12,13)/b2-1+/t6-,7+/m0/s1
Definition date:2015-11-24
Last modified:2024-09-27
Release date:2015-12-02
Identifier:(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid
M9X
M9X
Name:tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-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:C27 H39 N5 O7
SMILES:CC(C)(C)OC(=O)NC1=CC=CN([CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4)C1=O
InChi:InChI=1S/C27H39N5O7/c1-27(2,3)39-26(38)31-18-5-4-12-32(25(18)37)20(13-15-6-7-15)23(35)30-19(14-16-10-11-28-22(16)34)21(33)24(36)29-17-8-9-17/h4-5,12,15-17,19-21,33H,6-11,13-14H2,1-3H3,(H,28,34)(H,29,36)(H,30,35)(H,31,38)/t16-,19-,20-,21+/m0/s1
Synonyms:tert-butyl (1-((S)-3-cyclopropyl-1-(((S)-4-(cyclopropylamino)-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-(cyclopropylamino)-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
VLL
VLL
Name:(2S)-2,3-DIAMINOBUTANOIC ACID
Formula:C4 H10 N2 O2
SMILES:O=C(O)C(N)C(N)C
InChi:InChI=1S/C4H10N2O2/c1-2(5)3(6)4(7)8/h2-3H,5-6H2,1H3,(H,7,8)/t2-,3+/m1/s1
Synonyms:L-THREO-2,3-DIAMINO-BUTYRIC ACID
Definition date:2004-07-16
Last modified:2024-09-27
Identifier:(2S,3R)-2,3-diaminobutanoic acid
QDO
QDO
Name:2,3-bis(bromomethyl)quinoxaline 1,4-dioxide
Formula:C10 H8 Br2 N2 O2
SMILES:[O-][n+]2c1ccccc1[n+]([O-])c(c2CBr)CBr
InChi:InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2
Synonyms:conoidin A
Definition date:2013-05-31
Last modified:2024-09-27
Release date:2013-07-31
Identifier:2,3-bis(bromomethyl)quinoxaline 1,4-dioxide
VLM
VLM
Name:VALINYLAMINE
Formula:C5 H12 N2 O
SMILES:O=C(N)C(N)C(C)C
InChi:InChI=1S/C5H12N2O/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H2,7,8)/t4-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:L-valinamide
L3O
L3O
Name:(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid
Formula:C7 H15 N O3
SMILES:O=C(O)C(O)C(N)CC(C)C
InChi:InChI=1S/C7H15NO3/c1-4(2)3-5(8)6(9)7(10)11/h4-6,9H,3,8H2,1-2H3,(H,10,11)/t5-,6-/m0/s1
Definition date:2009-05-03
Last modified:2024-09-27
Identifier:(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid
STA
STA
Name:STATINE
Formula:C8 H17 N O3
SMILES:O=C(O)CC(O)C(N)CC(C)C
InChi:InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
MOH
MOH
Name:METHANOL
Formula:C H4 O
SMILES:OC
InChi:InChI=1S/CH4O/c1-2/h2H,1H3
Definition date:1999-07-08
Last modified:2024-09-27
Identifier:methanol

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