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MBQ

MBQ
Name:	2-HYDROXY-5-({1-[(4-METHYLPHENOXY)METHYL]-3-OXOPROP-1-ENYL}AMINO)-L-TYROSINE
Formula:	C20 H22 N2 O6
SMILES:	O=C(O)C(N)Cc2c(O)cc(O)c(NC(=CC=O)COc1ccc(cc1)C)c2
InChi:	InChI=1S/C20H22N2O6/c1-12-2-4-15(5-3-12)28-11-14(6-7-23)22-17-9-13(8-16(21)20(26)27)18(24)10-19(17)25/h2-7,9-10,16,22,24-25H,8,11,21H2,1H3,(H,26,27)/b14-6+/t16-/m0/s1
Definition date:	2004-03-04
Last modified:	2024-09-27
Identifier:	2-hydroxy-5-({(1E)-1-[(4-methylphenoxy)methyl]-3-oxoprop-1-en-1-yl}amino)-L-tyrosine

P8L

P8L
Name:	[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
Formula:	C24 H42 N3 O8 S
SMILES:	CC(C)C[CH](NC(=O)OC[CH]1C[CH]1C2CCCCC2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)[S+](O)(O)=O
InChi:	InChI=1S/C24H40N3O8S/c1-14(2)10-19(27-24(31)35-13-17-11-18(17)15-6-4-3-5-7-15)22(29)26-20(23(30)36(32,33)34)12-16-8-9-25-21(16)28/h14-20,23,30H,3-13H2,1-2H3,(H3-2,25,26,27,28,29,31,32,33,34)/q-1/p+2/t16-,17+,18+,19-,20-,23+/m0/s1
Definition date:	2022-05-26
Last modified:	2024-09-27
Release date:	2022-06-22
Identifier:	[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate

SV6

SV6
Name:	(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide
Formula:	C36 H55 N7 O6
SMILES:	O=C(NC1CC1)C(O)C(NC(=O)C4N(C(=O)C(NC(=O)C(NC(=O)c2nccnc2)C3CCCCC3)C(C)(C)C)CC5CCCC45)CCC
InChi:	InChI=1S/C36H55N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-30,44H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,29+,30+/m0/s1
Synonyms:	TELAPREVIR, bound form
Definition date:	2011-08-08
Last modified:	2024-09-27
Release date:	2012-08-31
Identifier:	(1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide (non-preferred name)

LX5

LX5
Name:	[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate
Formula:	C6 H12 O7 S
SMILES:	OC[CH]1[CH](O)[CH](O)C[CH]1O[S](O)(=O)=O
InChi:	InChI=1S/C6H12O7S/c7-2-3-5(13-14(10,11)12)1-4(8)6(3)9/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+,6+/m1/s1
Definition date:	2019-09-26
Last modified:	2024-09-27
Release date:	2020-02-26
Identifier:	[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate

VNK

VNK
Name:	N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
Formula:	C27 H52 N4 O5
SMILES:	O=C(NC(CC(C)C)C(O)C(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C
InChi:	InChI=1S/C27H52N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-21,24-25,34H,10-16H2,1-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1
Synonyms:	vinylketone carmaphycin analogue VNK1, double bound form
Definition date:	2012-11-01
Last modified:	2024-09-27
Release date:	2014-01-29
Identifier:	N-hexanoyl-L-valyl-N~1~-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide

OT0

OT0
Name:	2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide
Formula:	C22 H31 Cl2 N3 O3
SMILES:	C[CH]1C[C](C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
InChi:	InChI=1S/C22H31Cl2N3O3/c1-15-11-22(12-16(2)30-15,26-19-5-3-18(24)4-6-19)21(29)27-9-7-17(8-10-27)14-25-20(28)13-23/h3-6,15-17,26H,7-14H2,1-2H3,(H,25,28)/t15-,16+,22+
Synonyms:	RU78299
Definition date:	2022-09-19
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	2-chloranyl-~{N}-[[1-[(2~{S},6~{R})-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxan-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide

QFP

QFP
Name:	2-hydroxyethyl hydrogen phenylboronate
Formula:	C8 H11 B O3
SMILES:	c1ccccc1B(OCCO)O
InChi:	InChI=1S/C8H11BO3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
Definition date:	2019-10-23
Last modified:	2024-09-27
Release date:	2019-10-30
Identifier:	2-hydroxyethyl hydrogen phenylboronate

U2X

U2X
Name:	O-(cyclohexylmethyl)-L-tyrosine
Formula:	C16 H23 N O3
SMILES:	O=C(O)C(N)Cc2ccc(OCC1CCCCC1)cc2
InChi:	InChI=1S/C16H23NO3/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h6-9,13,15H,1-5,10-11,17H2,(H,18,19)/t15-/m0/s1
Definition date:	2012-01-12
Last modified:	2024-09-27
Identifier:	O-(cyclohexylmethyl)-L-tyrosine

U2Y

U2Y
Name:	{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid
Formula:	C10 H14 B N O3
SMILES:	N(C)(CC)C(=O)c1ccc(B(O)O)cc1
InChi:	InChI=1S/C10H14BNO3/c1-3-12(2)10(13)8-4-6-9(7-5-8)11(14)15/h4-7,14-15H,3H2,1-2H3
Definition date:	2020-04-10
Last modified:	2024-09-27
Release date:	2020-04-22
Identifier:	{4-[ethyl(methyl)carbamoyl]phenyl}boronic acid

PLF

PLF
Name:	2-[5-(1-AMINO-2-METHYL-BUTYL)-[1,2,3]TRIAZOL-1-YL]-PROPIONIC ACID
Formula:	C9 H14 N4 O2
SMILES:	O=C(O)C(n1nnc(c1)C2NCCC2)C
InChi:	InChI=1S/C9H14N4O2/c1-6(9(14)15)13-5-8(11-12-13)7-3-2-4-10-7/h5-7,10H,2-4H2,1H3,(H,14,15)/t6-,7-/m0/s1
Definition date:	2011-12-08
Last modified:	2024-09-27
Identifier:	(2S)-2-{4-[(2S)-pyrrolidin-2-yl]-1H-1,2,3-triazol-1-yl}propanoic acid

KB2

KB2
Name:	(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one
Formula:	C24 H33 N5 O
SMILES:	O=C(C(n1nnc(c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C
InChi:	InChI=1S/C24H33N5O/c1-6-7-10-22(18(4)30)29-16-23(27-28-29)24(5,17(2)3)26-15-19-11-12-21-20(14-19)9-8-13-25-21/h8-9,11-14,16-17,22,26H,6-7,10,15H2,1-5H3/t22-,24-/m0/s1
Definition date:	2009-09-09
Last modified:	2024-09-27
Identifier:	(3S)-3-(4-{(2S)-3-methyl-2-[(quinolin-6-ylmethyl)amino]butan-2-yl}-1H-1,2,3-triazol-1-yl)heptan-2-one

PLG

PLG
Name:	N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]
Formula:	C10 H15 N2 O7 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNCC(=O)O)C
InChi:	InChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
Synonyms:	N-PYRIDOXYL-GLYCINE-5-MONOPHOSPHATE
Definition date:	1999-12-01
Last modified:	2024-09-27
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)glycine

WJB

WJB
Name:	(1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Formula:	C24 H37 N3 O10 S2
SMILES:	CC(C)CC(NC(=O)OCC(C)(C)S(=O)(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H37N3O10S2/c1-15(2)12-18(21(29)26-19(22(30)39(34,35)36)13-16-10-11-25-20(16)28)27-23(31)37-14-24(3,4)38(32,33)17-8-6-5-7-9-17/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,34,35,36)/t16-,18-,19-,22+/m0/s1
Definition date:	2022-09-13
Last modified:	2024-09-27
Release date:	2022-09-21
Identifier:	(1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid

LXB

LXB
Name:	2-acetamido-2-deoxy-beta-D-gulopyranose
Formula:	C8 H15 N O6
SMILES:	O=C(NC1C(O)C(O)C(OC1O)CO)C
InChi:	InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7+,8-/m1/s1
Synonyms:	N-acetyl-beta-D-gulosamine
Definition date:	2008-07-23
Last modified:	2024-09-27
Identifier:	2-(acetylamino)-2-deoxy-beta-D-gulopyranose

PLJ

PLJ
Name:	methyl L-prolinate
Formula:	C6 H11 N O2
SMILES:	O=C(OC)C1NCCC1
InChi:	InChI=1S/C6H11NO2/c1-9-6(8)5-3-2-4-7-5/h5,7H,2-4H2,1H3/t5-/m0/s1
Definition date:	2011-12-12
Last modified:	2024-09-27
Release date:	2012-11-16
Identifier:	methyl L-prolinate

LXD

LXD
Name:	(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
Formula:	C30 H37 N9 O2 S
SMILES:	C[CH]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)C=C
InChi:	InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1
Definition date:	2022-07-18
Last modified:	2024-09-27
Release date:	2022-11-09
Identifier:	(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile

LXE

LXE
Name:	[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium
Formula:	C6 H14 N O3
SMILES:	[NH3+][CH]1C[CH](O)[CH](O)[CH]1CO
InChi:	InChI=1S/C6H13NO3/c7-4-1-5(9)6(10)3(4)2-8/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5+,6+/m1/s1
Definition date:	2019-09-27
Last modified:	2024-09-27
Release date:	2020-02-26
Identifier:	[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium

5UT

5UT
Name:	1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
Formula:	C22 H29 Cl N4 O3
SMILES:	CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl
InChi:	InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3
Definition date:	2015-12-03
Last modified:	2024-09-27
Release date:	2016-01-13
Identifier:	1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

PLM

PLM
Name:	PALMITIC ACID
Formula:	C16 H32 O2
SMILES:	O=C(O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	hexadecanoic acid

LXF

LXF
Name:	N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide
Formula:	C17 H17 N3 O3 S2
SMILES:	O=S(=O)(NCCc1ccccc1)c1cccc2sc(nc12)NC(C)=O
InChi:	InChI=1S/C17H17N3O3S2/c1-12(21)19-17-20-16-14(24-17)8-5-9-15(16)25(22,23)18-11-10-13-6-3-2-4-7-13/h2-9,18H,10-11H2,1H3,(H,19,20,21)
Definition date:	2023-08-15
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide

MQQ

MQQ
Name:	N-[(1S)-1-[({(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}AMINO)CARBONYL]-3-(PHENYLSULFONYL)PROPYL]MORPHOLINE-4-CARBOXAMIDE
Formula:	C32 H39 N3 O7 S2
SMILES:	O=C(NC(C(=O)NC(CCS(=O)(=O)c1ccccc1)CCc2ccccc2)CCS(=O)(=O)c3ccccc3)N4CCOCC4
InChi:	InChI=1S/C32H39N3O7S2/c36-31(30(34-32(37)35-20-22-42-23-21-35)19-25-44(40,41)29-14-8-3-9-15-29)33-27(17-16-26-10-4-1-5-11-26)18-24-43(38,39)28-12-6-2-7-13-28/h1-15,27,30H,16-25H2,(H,33,36)(H,34,37)/t27-,30-/m0/s1
Definition date:	2006-03-13
Last modified:	2024-09-27
Identifier:	N-[(1S)-1-({(1S)-3-phenyl-1-[2-(phenylsulfonyl)ethyl]propyl}carbamoyl)-3-(phenylsulfonyl)propyl]morpholine-4-carboxamide

WY2

WY2
Name:	(6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
Formula:	C15 H13 N3 O4 S2
SMILES:	O=C(O)C1=NC=C(C(=O)O)C(SC1)c2nc3sc4c(n3c2)CCC4
InChi:	InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1
Definition date:	2003-08-21
Last modified:	2024-09-27
Identifier:	(7R)-7-(6,7-dihydro-5H-cyclopenta[d]imidazo[2,1-b][1,3]thiazol-2-yl)-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid

TOO

TOO
Name:	(4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form
Formula:	C61 H81 N13 O7
SMILES:	CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1
InChi:	InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1
Definition date:	2022-07-27
Last modified:	2024-09-27
Release date:	2023-03-08
Identifier:	(4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide

PLP

PLP
Name:	PYRIDOXAL-5'-PHOSPHATE
Formula:	C8 H10 N O6 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C=O)C
InChi:	InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)
Synonyms:	VITAMIN B6 Phosphate
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate

PLR

PLR
Name:	(5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE
Formula:	C8 H12 N O5 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C)C
InChi:	InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)
Synonyms:	4'-DEOXYPYRIDOXINE PHOSPHATE
Definition date:	2003-07-03
Last modified:	2024-09-27
Identifier:	(5-hydroxy-4,6-dimethylpyridin-3-yl)methyl dihydrogen phosphate

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