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R4R

R4R
Name:	4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form
Formula:	C24 H27 N3 O2
SMILES:	CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C
InChi:	InChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3
Definition date:	2022-06-16
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde

PIX

PIX
Name:	4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
Formula:	C19 H19 F3 N2 O3
SMILES:	FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(C(=O)O)CC3
InChi:	InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
Definition date:	2009-02-11
Last modified:	2024-09-27
Identifier:	4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid

QBV

QBV
Name:	(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid
Formula:	C9 H7 Br O3
SMILES:	C([C@H]=Cc1ccc(c(c1)Br)O)(O)=O
InChi:	InChI=1S/C9H7BrO3/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5,11H,(H,12,13)/b4-2+
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-07-15
Identifier:	(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid

LEN

LEN
Name:	3-METHYLBUTAN-1-AMINE
Formula:	C5 H13 N
SMILES:	NCCC(C)C
InChi:	InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
Definition date:	2003-05-27
Last modified:	2024-09-27
Identifier:	3-methylbutan-1-amine

TKV

TKV
Name:	N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
Formula:	C24 H36 Cl N3 O5 S
SMILES:	CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)CC(C)C)(c2cc(Cl)ccc2)C
InChi:	InChI=1S/C24H36ClN3O5S/c1-14(2)10-18(21(30)27-19(22(31)34)11-15-8-9-26-20(15)29)28-23(32)33-13-24(3,4)16-6-5-7-17(25)12-16/h5-7,12,14-15,18-19,22,31,34H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)/t15-,18-,19-,22+/m0/s1
Definition date:	2020-03-24
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide

RIP

RIP
Name:	beta-D-ribopyranose
Formula:	C5 H10 O5
SMILES:	OC1C(O)COC(O)C1O
InChi:	InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3-,4-,5-/m1/s1
Synonyms:	beta-D-ribose
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	beta-D-ribopyranose

N2F

N2F
Name:	2-[(4-methylphenyl)sulfonyl]-5-nitrofuran
Formula:	C11 H9 N O5 S
SMILES:	O=[N+]([O-])c1oc(cc1)S(=O)(=O)c2ccc(cc2)C
InChi:	InChI=1S/C11H9NO5S/c1-8-2-4-9(5-3-8)18(15,16)11-7-6-10(17-11)12(13)14/h2-7H,1H3
Synonyms:	NSC697923
Definition date:	2014-02-07
Last modified:	2024-09-27
Release date:	2015-05-06
Identifier:	2-[(4-methylphenyl)sulfonyl]-5-nitrofuran

TKX

TKX
Name:	5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
Formula:	C13 H8 Br Cl N2 O4
SMILES:	O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(c1)[N+]([O-])=O
InChi:	InChI=1S/C13H8BrClN2O4/c14-9-4-13(11(6-18)16-5-9)21-7-8-1-2-10(15)12(3-8)17(19)20/h1-6H,7H2
Definition date:	2022-07-27
Last modified:	2024-09-27
Release date:	2023-06-28
Identifier:	5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde

LTA

LTA
Name:	4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ETHYL ESTER
Formula:	C10 H22 N2 O3
SMILES:	O=C(OCC)CC(O)C(N)CCCCN
InChi:	InChI=1S/C10H22N2O3/c1-2-15-10(14)7-9(13)8(12)5-3-4-6-11/h8-9,13H,2-7,11-12H2,1H3/t8-,9-/m0/s1
Synonyms:	STATINE ANALOGUE
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	ethyl (3S,4S)-4,8-diamino-3-hydroxyoctanoate

QBZ

QBZ
Name:	(2~{S},3~{S})-3-[bis(oxidanylidene)-$l^{5}-sulfanyl]-3-methyl-2-[(~{E})-3-oxidanylidenepropylideneamino]-4-(1,2,3-triaz ol-1-yl)butanoic acid
Formula:	C10 H13 N4 O6 S
SMILES:	C[C](Cn1ccnn1)([CH](N=CCC(O)=O)C(O)=O)[S-](=O)=O
InChi:	InChI=1S/C10H13N4O6S/c1-10(21(19)20,6-14-5-4-12-13-14)8(9(17)18)11-3-2-7(15)16/h3-5,8H,2,6H2,1H3,(H,15,16)(H,17,18)/q-1/b11-3+/t8-,10-/m0/s1
Synonyms:	Tazobactam imine intermediate
Definition date:	2020-06-04
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	(2~{S},3~{S})-3-methyl-2-[(~{E})-(3-oxidanyl-3-oxidanylidene-propylidene)amino]-3-sulfinato-4-(1,2,3-triazol-1-yl)butanoic acid

N2H

N2H
Name:	(4-azanylbutylamino)methanediol
Formula:	C5 H14 N2 O2
SMILES:	NCCCCNC(O)O
InChi:	InChI=1S/C5H14N2O2/c6-3-1-2-4-7-5(8)9/h5,7-9H,1-4,6H2
Synonyms:	N-(dihydroxymethyl)putrescine
Definition date:	2015-12-31
Last modified:	2024-09-27
Release date:	2016-04-20
Identifier:	(4-azanylbutylamino)methanediol

V4F

V4F
Name:	8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid
Formula:	C12 H13 N2 O6 P
SMILES:	NCc1cccc2c(OC[P](O)(O)=O)cc(nc12)C(O)=O
InChi:	InChI=1S/C12H13N2O6P/c13-5-7-2-1-3-8-10(20-6-21(17,18)19)4-9(12(15)16)14-11(7)8/h1-4H,5-6,13H2,(H,15,16)(H2,17,18,19)
Definition date:	2023-02-21
Last modified:	2024-09-27
Release date:	2023-07-19
Identifier:	8-(aminomethyl)-4-(phosphonomethoxy)quinoline-2-carboxylic acid

PJ3

PJ3
Name:	(2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid
Formula:	C17 H25 N8 O9 P
SMILES:	CN1CN([CH]2O[CH](CO[P](O)(=O)n3cnc(C[CH](N)C(O)=O)c3)[CH](O)[CH]2O)C4=C1C(=O)NC(=N4)N
InChi:	InChI=1S/C17H25N8O9P/c1-23-6-25(13-10(23)14(28)22-17(19)21-13)15-12(27)11(26)9(34-15)4-33-35(31,32)24-3-7(20-5-24)2-8(18)16(29)30/h3,5,8-9,11-12,15,26-27H,2,4,6,18H2,1H3,(H,29,30)(H,31,32)(H3,19,21,22,28)/t8-,9+,11+,12+,15+/m0/s1
Synonyms:	7GMP capped histidine
Definition date:	2022-10-04
Last modified:	2024-09-27
Release date:	2023-05-03
Identifier:	(2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid

1TQ

1TQ
Name:	6-(FORMYLAMINO)-7-HYDROXY-L-TRYPTOPHAN
Formula:	C12 H13 N3 O4
SMILES:	O=C(O)C(N)Cc2c1ccc(c(O)c1nc2)NC=O
InChi:	InChI=1S/C12H13N3O4/c13-8(12(18)19)3-6-4-14-10-7(6)1-2-9(11(10)17)15-5-16/h1-2,4-5,8,14,17H,3,13H2,(H,15,16)(H,18,19)/t8-/m0/s1
Definition date:	2006-08-22
Last modified:	2024-09-27
Identifier:	6-(formylamino)-7-hydroxy-L-tryptophan

5QP

5QP
Name:	(1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside
Formula:	C13 H24 O10
SMILES:	OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)C[CH](O)[CH]2CO)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C13H24O10/c14-2-4-5(16)1-6(17)8(18)12(4)23-13-11(21)10(20)9(19)7(3-15)22-13/h4-21H,1-3H2/t4-,5+,6-,7+,8+,9+,10-,11+,12+,13+/m0/s1
Synonyms:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida nyl)cyclohexyl]oxy-oxane-3,4,5-triol
Definition date:	2015-11-10
Last modified:	2024-09-27
Release date:	2016-07-06
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(1~{R},2~{S},3~{R},5~{S},6~{R})-2-(hydroxymethyl)-3,5,6-tris(oxida nyl)cyclohexyl]oxy-oxane-3,4,5-triol

V4H

V4H
Name:	4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde
Formula:	C13 H15 N O3
SMILES:	O[CH]1CCCN(C1)C(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C13H15NO3/c15-9-10-3-5-11(6-4-10)13(17)14-7-1-2-12(16)8-14/h3-6,9,12,16H,1-2,7-8H2/t12-/m1/s1
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[(3~{R})-3-oxidanylpiperidin-1-yl]carbonylbenzaldehyde

WEH

WEH
Name:	L-Homoglutamine
Formula:	C6 H12 N2 O3
SMILES:	N[CH](CCCC(N)=O)C(O)=O
InChi:	InChI=1S/C6H12N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m1/s1
Synonyms:	(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid
Definition date:	2023-10-03
Last modified:	2024-09-27
Release date:	2024-03-27
Identifier:	(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid

LTE

LTE
Name:	1-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]-3-[(4~{S})-4-azanyl-5-oxidanylidene-pentyl]guanidine
Formula:	C18 H29 N9 O5
SMILES:	N[CH](CCCNC(=N)NCCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:	InChI=1S/C18H29N9O5/c19-9(17(30)31)3-1-5-22-18(21)23-6-2-4-10-12(28)13(29)16(32-10)27-8-26-11-14(20)24-7-25-15(11)27/h7-10,12-13,16,28-29H,1-6,19H2,(H,30,31)(H2,20,24,25)(H3,21,22,23)/t9-,10+,12+,13+,16+/m0/s1
Definition date:	2019-09-04
Last modified:	2024-09-27
Release date:	2020-09-30
Identifier:	(2~{S})-5-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]-2-azanyl-pentanoic acid

PJ5

PJ5
Name:	(1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol
Formula:	C6 H12 O4
SMILES:	OC[CH]1C[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C6H12O4/c7-2-3-1-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6-/m0/s1
Definition date:	2020-04-20
Last modified:	2024-09-27
Release date:	2021-01-27
Identifier:	(1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol

LET

LET
Name:	(Z)-N^6-{3-CARBOXY-1-[(4-CARBOXY-2-OXOBUTOXY)METHYL]PROPYLIDENE}-L-LYSINE
Formula:	C16 H26 N2 O8
SMILES:	O=C(COC/C(=N/CCCCC(C(=O)O)N)CCC(=O)O)CCC(=O)O
InChi:	InChI=1S/C16H26N2O8/c17-13(16(24)25)3-1-2-8-18-11(4-6-14(20)21)9-26-10-12(19)5-7-15(22)23/h13H,1-10,17H2,(H,20,21)(H,22,23)(H,24,25)/b18-11+/t13-/m0/s1
Synonyms:	2-AMINO-6-[3-CARBOXY-1-(4-CARBOXY-2-OXO-BUTOXYMETHYL)-PROPYLIDENEAMINO]-HEXANOIC ACID
Definition date:	2005-09-11
Last modified:	2024-09-27
Identifier:	(E)-N~6~-{3-carboxy-1-[(4-carboxy-2-oxobutoxy)methyl]propylidene}-L-lysine

LEU

LEU
Name:	LEUCINE
Formula:	C6 H13 N O2
SMILES:	O=C(O)C(N)CC(C)C
InChi:	InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	L-leucine

R50

R50
Name:	2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form
Formula:	C22 H25 N3 O
SMILES:	CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1
InChi:	InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3
Definition date:	2022-06-16
Last modified:	2024-09-27
Release date:	2022-10-12
Identifier:	2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]propan-1-one

QC4

QC4
Name:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C15 H14 F3 N3 O5
SMILES:	NC(C(O)C)C1=N/C(C(N1CC(O)=O)=O)=Cc2cc(F)c(c(c2F)F)O
InChi:	InChI=1S/C15H14F3N3O5/c1-5(22)12(19)14-20-8(15(26)21(14)4-9(23)24)3-6-2-7(16)13(25)11(18)10(6)17/h2-3,5,12,22,25H,4,19H2,1H3,(H,23,24)/b8-3-/t5-,12+/m1/s1
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2019-10-11
Last modified:	2024-09-27
Release date:	2020-10-14
Identifier:	{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-5-oxo-4-[(2,3,5-trifluoro-4-hydroxyphenyl)methylidene]-4,5-dihydro-1H-imidazol-1-yl}acetic acid

V4K

V4K
Name:	4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde
Formula:	C15 H19 N O3
SMILES:	OCCC1CCN(CC1)C(=O)c2ccc(C=O)cc2
InChi:	InChI=1S/C15H19NO3/c17-10-7-12-5-8-16(9-6-12)15(19)14-3-1-13(11-18)2-4-14/h1-4,11-12,17H,5-10H2
Definition date:	2021-04-12
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	4-[4-(2-hydroxyethyl)piperidin-1-yl]carbonylbenzaldehyde

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

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