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VDQ

VDQ
Name:	4-morpholin-4-ylaniline
Formula:	C10 H14 N2 O
SMILES:	Nc1ccc(cc1)N2CCOCC2
InChi:	InChI=1S/C10H14N2O/c11-9-1-3-10(4-2-9)12-5-7-13-8-6-12/h1-4H,5-8,11H2
Synonyms:	4-Morpholinoaniline
Definition date:	2021-05-07
Last modified:	2024-09-27
Release date:	2021-08-11
Identifier:	4-morpholin-4-ylaniline

X57

X57
Name:	(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid
Formula:	C10 H14 F N3 O5
SMILES:	O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N
InChi:	InChI=1S/C10H14FN3O5/c1-5-2-7(9(12)16)14(4-15)3-6(5)13-19-8(11)10(17)18/h2,4,6-8,13H,3H2,1H3,(H2,12,16)(H,17,18)/t6-,7-,8-/m0/s1
Definition date:	2020-01-13
Last modified:	2024-09-27
Release date:	2020-08-26
Identifier:	(2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid

SJF

SJF
Name:	(1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide
Formula:	C23 H29 Cl2 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)COc1ccc(Cl)c(Cl)c1
InChi:	InChI=1S/C23H29Cl2N3O5/c24-18-5-4-16(9-19(18)25)33-12-20(30)28-10-14-2-1-3-17(14)21(28)23(32)27-15(11-29)8-13-6-7-26-22(13)31/h4-5,9,13-15,17,21,29H,1-3,6-8,10-12H2,(H,26,31)(H,27,32)/t13-,14-,15-,17-,21-/m0/s1
Definition date:	2023-08-28
Last modified:	2024-09-27
Release date:	2024-08-28
Identifier:	(1S,3aR,6aS)-2-[(3,4-dichlorophenoxy)acetyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}octahydrocyclopenta[c]pyrrole-1-carboxamide

U5P

U5P
Name:	URIDINE-5'-MONOPHOSPHATE
Formula:	C9 H13 N2 O9 P
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	5'-uridylic acid

TR9

TR9
Name:	(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione
Formula:	C7 H8 O4
SMILES:	O=C1C(O)=C(C(=O)C(O)C1)C
InChi:	InChI=1S/C7H8O4/c1-3-6(10)4(8)2-5(9)7(3)11/h4,8,11H,2H2,1H3/t4-/m0/s1
Definition date:	2011-02-17
Last modified:	2024-09-27
Identifier:	(5S)-2,5-dihydroxy-3-methylcyclohex-2-ene-1,4-dione

UXY

UXY
Name:	(4R)-4-hydroxy-L-lysine
Formula:	C6 H14 N2 O3
SMILES:	NC(C(O)=O)CC(CCN)O
InChi:	InChI=1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1
Definition date:	2020-06-04
Last modified:	2024-09-27
Release date:	2020-10-07
Identifier:	(4R)-4-hydroxy-L-lysine

ZL7

ZL7
Name:	(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)
Formula:	C23 H31 F4 N3 O5 S
SMILES:	OC(C(CC)NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)NC1CC1
InChi:	InChI=1S/C23H31F4N3O5S/c1-2-17(19(31)22(33)28-16-9-10-16)30-21(32)18(12-36(34,35)11-13-3-4-13)29-20(23(25,26)27)14-5-7-15(24)8-6-14/h5-8,13,16-20,29,31H,2-4,9-12H2,1H3,(H,28,33)(H,30,32)/t17-,18-,19+,20-/m0/s1
Definition date:	2021-05-04
Last modified:	2024-09-27
Release date:	2021-05-12
Identifier:	(2R,3S)-N-cyclopropyl-3-{[(2R)-3-(cyclopropylmethanesulfonyl)-2-{[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino}propanoyl]amino}-2-hydroxypentanamide (non-preferred name)

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

X5C

X5C
Name:	N-[(2S)-1-[[(2S)-1-[[(1S)-1-[(2S,3R,5S,6R)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide
Formula:	C45 H56 N6 O6
SMILES:	CCCCCC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=O)N[CH](Cc5ccccc5)[C]6(C)O[CH](C)[CH](N[C]6(C)CO)C=O
InChi:	InChI=1S/C45H56N6O6/c1-5-6-8-21-41(54)48-37(23-31-25-46-35-19-13-11-17-33(31)35)42(55)49-38(24-32-26-47-36-20-14-12-18-34(32)36)43(56)50-40(22-30-15-9-7-10-16-30)45(4)44(3,28-53)51-39(27-52)29(2)57-45/h7,9-20,25-27,29,37-40,46-47,51,53H,5-6,8,21-24,28H2,1-4H3,(H,48,54)(H,49,55)(H,50,56)/t29-,37+,38+,39-,40+,44-,45+/m1/s1
Synonyms:	proteasome inhibitor CP-17
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2024-05-22
Identifier:	~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{S})-1-[(2~{S},3~{R},5~{S},6~{R})-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide

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

TCK

TCK
Name:	N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide
Formula:	C14 H21 Cl N2 O3 S
SMILES:	O=S(=O)(NC(C(=O)CCl)CCCCN)c1ccc(cc1)C
InChi:	InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
Synonyms:	Tos-Lys-CH2Cl
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzenesulfonamide

UKD

UKD
Name:	3-(4-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine
Formula:	C5 H9 N4 O5 P
SMILES:	OP(=O)(O)c1nnn(c1)CC(N)C(O)=O
InChi:	InChI=1S/C5H9N4O5P/c6-3(5(10)11)1-9-2-4(7-8-9)15(12,13)14/h2-3H,1,6H2,(H,10,11)(H2,12,13,14)/t3-/m0/s1
Synonyms:	pHis
Definition date:	2020-05-20
Last modified:	2024-09-27
Release date:	2021-02-03
Identifier:	3-(4-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine

Y1E

Y1E
Name:	N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide
Formula:	C30 H27 N3 O2
SMILES:	CC(NC(=O)C(N(C(=O)C=C)c1ccc(cc1)c1ccccc1)c1cccnc1)c1ccccc1
InChi:	InChI=1S/C30H27N3O2/c1-3-28(34)33(27-18-16-25(17-19-27)24-13-8-5-9-14-24)29(26-15-10-20-31-21-26)30(35)32-22(2)23-11-6-4-7-12-23/h3-22,29H,1H2,2H3,(H,32,35)/t22-,29-/m0/s1
Definition date:	2022-12-21
Last modified:	2024-09-27
Release date:	2023-08-09
Identifier:	N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide

Q4C

Q4C
Name:	~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide
Formula:	C25 H22 Cl F3 N4 O3
SMILES:	Cc1cc(cnc1NC(=O)c2cc(c(F)cc2Cl)C(=O)NCc3ccc(F)c(F)c3)N4CCOCC4
InChi:	InChI=1S/C25H22ClF3N4O3/c1-14-8-16(33-4-6-36-7-5-33)13-30-23(14)32-25(35)17-10-18(21(28)11-19(17)26)24(34)31-12-15-2-3-20(27)22(29)9-15/h2-3,8-11,13H,4-7,12H2,1H3,(H,31,34)(H,30,32,35)
Definition date:	2022-10-13
Last modified:	2024-09-27
Release date:	2022-12-28
Identifier:	~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)benzene-1,3-dicarboxamide

WP9

WP9
Name:	~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate
Formula:	C21 H33 N4 O9 P S
SMILES:	CC(C)(CO[P](O)(=O)OC[CH](N)C=O)[CH](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1N
InChi:	InChI=1S/C21H33N4O9PS/c1-21(2,13-34-35(31,32)33-12-14(22)11-26)18(28)19(29)25-8-7-17(27)24-9-10-36-20(30)15-5-3-4-6-16(15)23/h3-6,11,14,18,28H,7-10,12-13,22-23H2,1-2H3,(H,24,27)(H,25,29)(H,31,32)/t14-,18+/m1/s1
Definition date:	2023-10-10
Last modified:	2024-09-27
Release date:	2024-06-26
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[(2~{S})-2-azanyl-3-oxidanylidene-propoxy]-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 2-azanylbenzenecarbothioate

SXR

SXR
Name:	N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide
Formula:	C22 H35 N2 O7 P S
SMILES:	O=C(NCCC(=O)NCCSCCC(=O)CCc1ccccc1)C(O)C(C)(C)COP(O)O
InChi:	InChI=1S/C22H35N2O7PS/c1-22(2,16-31-32(29)30)20(27)21(28)24-12-10-19(26)23-13-15-33-14-11-18(25)9-8-17-6-4-3-5-7-17/h3-7,20,27,29-30H,8-16H2,1-2H3,(H,23,26)(H,24,28)/t20-/m1/s1
Definition date:	2014-10-16
Last modified:	2024-09-27
Release date:	2015-10-21
Identifier:	N~3~-{(2S)-4-[(dihydroxyphosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-N-{2-[(3-oxo-5-phenylpentyl)sulfanyl]ethyl}-beta-alaninamide

SJK

SJK
Name:	5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
Formula:	C9 H11 N3 O2 S2
SMILES:	SCCNC(=O)C1=CN=C2SCCN2C1=O
InChi:	InChI=1S/C9H11N3O2S2/c13-7(10-1-3-15)6-5-11-9-12(8(6)14)2-4-16-9/h5,15H,1-4H2,(H,10,13)
Definition date:	2020-11-17
Last modified:	2024-09-27
Release date:	2020-12-09
Identifier:	5-oxidanylidene-~{N}-(2-sulfanylethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

YXY

YXY
Name:	4,4-difluorocyclohexane-1-carboxamide
Formula:	C7 H11 F2 N O
SMILES:	FC1(F)CCC(CC1)C(N)=O
InChi:	InChI=1S/C7H11F2NO/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H2,10,11)
Definition date:	2023-06-22
Last modified:	2024-09-27
Release date:	2023-07-12
Identifier:	4,4-difluorocyclohexane-1-carboxamide

TRF

TRF
Name:	N1-FORMYL-TRYPTOPHAN
Formula:	C12 H12 N2 O3
SMILES:	O=C(O)C(N)Cc2c1ccccc1n(c2)C=O
InChi:	InChI=1S/C12H12N2O3/c13-10(12(16)17)5-8-6-14(7-15)11-4-2-1-3-9(8)11/h1-4,6-7,10H,5,13H2,(H,16,17)/t10-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	1-formyl-L-tryptophan

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

WPA

WPA
Name:	(betaR)-beta-methoxy-L-phenylalanine
Formula:	C10 H13 N O3
SMILES:	O=C(O)C(N)C(OC)c1ccccc1
InChi:	InChI=1S/C10H13NO3/c1-14-9(8(11)10(12)13)7-5-3-2-4-6-7/h2-6,8-9H,11H2,1H3,(H,12,13)/t8-,9+/m0/s1
Definition date:	2013-06-18
Last modified:	2024-09-27
Release date:	2013-09-18
Identifier:	(betaR)-beta-methoxy-L-phenylalanine

ZLE

ZLE
Name:	~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide
Formula:	C14 H15 N3 O
SMILES:	CCC(=O)Nc1cccc(c1)c2ccnc(N)c2
InChi:	InChI=1S/C14H15N3O/c1-2-14(18)17-12-5-3-4-10(8-12)11-6-7-16-13(15)9-11/h3-9H,2H2,1H3,(H2,15,16)(H,17,18)
Definition date:	2023-06-28
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	~{N}-[3-(2-azanylpyridin-4-yl)phenyl]propanamide

X5H

X5H
Name:	(~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid
Formula:	C8 H13 N O4
SMILES:	OC(=O)CCC=CCNCC(O)=O
InChi:	InChI=1S/C8H13NO4/c10-7(11)4-2-1-3-5-9-6-8(12)13/h1,3,9H,2,4-6H2,(H,10,11)(H,12,13)/b3-1+
Definition date:	2023-05-31
Last modified:	2024-09-27
Release date:	2023-06-07
Identifier:	(~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid

XKN

XKN
Name:	3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
Formula:	C30 H29 F N4 O4 S
SMILES:	COc1ccccc1Cn1cnc2cc(ccc12)C(=O)N1CCN(Cc2cc(cc(C#C)c2)S(F)(=O)=O)CC1C
InChi:	InChI=1S/C30H29FN4O4S/c1-4-22-13-23(15-26(14-22)40(31,37)38)18-33-11-12-35(21(2)17-33)30(36)24-9-10-28-27(16-24)32-20-34(28)19-25-7-5-6-8-29(25)39-3/h1,5-10,13-16,20-21H,11-12,17-19H2,2-3H3/t21-/m1/s1
Definition date:	2022-11-23
Last modified:	2024-09-27
Release date:	2023-05-31
Identifier:	3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride

ZLF

ZLF
Name:	S-(1-FLUORO-3,5-DIMETHYLBENZENE)-CYSTEINE
Formula:	C11 H14 F N O2 S
SMILES:	Cc1cc(F)cc(CSC[CH](N)C(O)=O)c1
InChi:	InChI=1S/C11H14FNO2S/c1-7-2-8(4-9(12)3-7)5-16-6-10(13)11(14)15/h2-4,10H,5-6,13H2,1H3,(H,14,15)/t10-/m0/s1
Synonyms:	2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid
Definition date:	2024-01-22
Last modified:	2024-09-27
Release date:	2024-04-24
Identifier:	2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid

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