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SVA

SVA
Name:	SERINE VANADATE
Formula:	C3 H7 N O7 V
SMILES:	[O-][V]([O-])([O-])(O)OCC(N)C(=O)O
InChi:	InChI=1S/C3H6NO3.H2O.3O.V/c4-2(1-5)3(6)7
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	For multi-component charged structures, a total zero charge is required!

UIL

UIL
Name:	[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]carbamic acid
Formula:	C7 H16 N2 O2
SMILES:	CC(C)C[CH](CN)NC(O)=O
InChi:	InChI=1S/C7H16N2O2/c1-5(2)3-6(4-8)9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t6-/m1/s1
Definition date:	2019-10-14
Last modified:	2023-11-03
Release date:	2021-02-17
Identifier:	[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]carbamic acid

VR9

VR9
Name:	N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide
Formula:	C21 H20 Cl N3 O3
SMILES:	CCC(=O)N(C)CCOc1cc(Cl)ccc1Oc1cccn2cc(cc12)C#N
InChi:	InChI=1S/C21H20ClN3O3/c1-3-21(26)24(2)9-10-27-20-12-16(22)6-7-19(20)28-18-5-4-8-25-14-15(13-23)11-17(18)25/h4-8,11-12,14H,3,9-10H2,1-2H3
Definition date:	2023-09-15
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	N-[2-(5-chloro-2-{[(4R)-2-cyanoindolizin-8-yl]oxy}phenoxy)ethyl]-N-methylpropanamide

X6E

X6E
Name:	2-ethyl-D-norvaline
Formula:	C7 H15 N O2
SMILES:	CCCC(N)(CC)C(=O)O
InChi:	InChI=1S/C7H15NO2/c1-3-5-7(8,4-2)6(9)10/h3-5,8H2,1-2H3,(H,9,10)/t7-/m1/s1
Definition date:	2023-06-02
Last modified:	2023-11-03
Release date:	2023-08-16
Identifier:	2-ethyl-D-norvaline

NYB

NYB
Name:	N-METHYL-S-[(1R)-1-METHYLPROPYL]-L-CYSTEINE
Formula:	C8 H17 N O2 S
SMILES:	O=C(O)C(NC)CSC(CC)C
InChi:	InChI=1S/C8H17NO2S/c1-4-6(2)12-5-7(9-3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7+/m1/s1
Definition date:	2010-07-14
Last modified:	2023-11-03
Identifier:	N-methyl-S-[(1R)-1-methylpropyl]-L-cysteine

Q1C

Q1C
Name:	2-(4-methylpiperidin-1-yl)-N-(4-methylpyridin-3-yl)acetamide
Formula:	C14 H21 N3 O
SMILES:	O=C(CN1CCC(C)CC1)Nc1cnccc1C
InChi:	InChI=1S/C14H21N3O/c1-11-4-7-17(8-5-11)10-14(18)16-13-9-15-6-3-12(13)2/h3,6,9,11H,4-5,7-8,10H2,1-2H3,(H,16,18)
Definition date:	2023-08-18
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(4-methylpiperidin-1-yl)-N-(4-methylpyridin-3-yl)acetamide

S1L

S1L
Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C31 H30 Cl N5 O3
SMILES:	Clc1ccc2CN(CC(C(=O)Nc3cncc4ccccc43)c2c1)CC(=O)Nc1cc(ccc1)N1CCOCC1
InChi:	InChI=1S/C31H30ClN5O3/c32-23-9-8-22-18-36(20-30(38)34-24-5-3-6-25(15-24)37-10-12-40-13-11-37)19-28(27(22)14-23)31(39)35-29-17-33-16-21-4-1-2-7-26(21)29/h1-9,14-17,28H,10-13,18-20H2,(H,34,38)(H,35,39)/t28-/m1/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-{2-[3-(morpholin-4-yl)anilino]-2-oxoethyl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

06E

06E
Name:	6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid
Formula:	C16 H17 Br N4 O3 S
SMILES:	OC(=O)CCCCCNCC1=Nc2c(sc3cc(Br)cnc23)C(=O)N1
InChi:	InChI=1S/C16H17BrN4O3S/c17-9-6-10-13(19-7-9)14-15(25-10)16(24)21-11(20-14)8-18-5-3-1-2-4-12(22)23/h6-7,18H,1-5,8H2,(H,22,23)(H,20,21,24)
Definition date:	2021-05-28
Last modified:	2023-11-03
Release date:	2021-08-04
Identifier:	6-[(11-bromanyl-6-oxidanylidene-8-thia-3,5,13-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,10,12-pentaen-4-yl)methylamino]hexanoic acid

NYG

NYG
Name:	[(4Z)-2-[(1S)-1,3-DIAMINO-3-OXOPROPYL]-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-1-YL]ACETIC ACID
Formula:	C15 H16 N4 O5
SMILES:	O=C(N)CC(N)C1=N/C(C(=O)N1CC(=O)O)=Cc2ccc(O)cc2
InChi:	InChI=1S/C15H16N4O5/c16-10(6-12(17)21)14-18-11(15(24)19(14)7-13(22)23)5-8-1-3-9(20)4-2-8/h1-5,10,20H,6-7,16H2,(H2,17,21)(H,22,23)/b11-5-/t10-/m0/s1
Synonyms:	CHROMOPHORE (ASN-TYR-GLY)
Definition date:	2007-01-19
Last modified:	2023-11-03
Identifier:	{(4Z)-2-[(1S)-1,3-diamino-3-oxopropyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

VRF

VRF
Name:	N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide
Formula:	C23 H20 N2 O3
SMILES:	C=CC(=O)N(C)CCOc1ccccc1Oc1cccc2cc(C#N)ccc21
InChi:	InChI=1S/C23H20N2O3/c1-3-23(26)25(2)13-14-27-21-8-4-5-9-22(21)28-20-10-6-7-18-15-17(16-24)11-12-19(18)20/h3-12,15H,1,13-14H2,2H3
Definition date:	2023-09-15
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	N-(2-{2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide

ODX

ODX
Name:	2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide
Formula:	C19 H22 Cl N3 O2
SMILES:	O=C(Nc1cnccc1C)Cc1cc(NC2CCCC2O)cc(Cl)c1
InChi:	InChI=1S/C19H22ClN3O2/c1-12-5-6-21-11-17(12)23-19(25)9-13-7-14(20)10-15(8-13)22-16-3-2-4-18(16)24/h5-8,10-11,16,18,22,24H,2-4,9H2,1H3,(H,23,25)/t16-,18-/m0/s1
Definition date:	2023-08-17
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	2-(3-chloro-5-{[(1S,2S)-2-hydroxycyclopentyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide

U3X

U3X
Name:	4-[(cyclohexylmethyl)amino]-L-phenylalanine
Formula:	C16 H24 N2 O2
SMILES:	O=C(O)C(N)Cc2ccc(NCC1CCCCC1)cc2
InChi:	InChI=1S/C16H24N2O2/c17-15(16(19)20)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h6-9,13,15,18H,1-5,10-11,17H2,(H,19,20)/t15-/m0/s1
Definition date:	2013-05-06
Last modified:	2023-11-03
Release date:	2013-06-19
Identifier:	4-[(cyclohexylmethyl)amino]-L-phenylalanine

S1U

S1U
Name:	(4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C33 H35 Cl N6 O2
SMILES:	CCN1CCN(CC1)c1ccc(NC(=O)CN2Cc3ccc(Cl)cc3C(C2)C(=O)Nc2cncc3ccccc32)cc1
InChi:	InChI=1S/C33H35ClN6O2/c1-2-38-13-15-40(16-14-38)27-11-9-26(10-12-27)36-32(41)22-39-20-24-7-8-25(34)17-29(24)30(21-39)33(42)37-31-19-35-18-23-5-3-4-6-28(23)31/h3-12,17-19,30H,2,13-16,20-22H2,1H3,(H,36,41)(H,37,42)/t30-/m1/s1
Definition date:	2023-08-22
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-2-{2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl}-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

VRQ

VRQ
Name:	N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide
Formula:	C23 H19 Cl N2 O3
SMILES:	Clc1cc(OCCN(C)C(=O)C=C)c(Oc2cccc3cc(C#N)ccc23)cc1
InChi:	InChI=1S/C23H19ClN2O3/c1-3-23(27)26(2)11-12-28-22-14-18(24)8-10-21(22)29-20-6-4-5-17-13-16(15-25)7-9-19(17)20/h3-10,13-14H,1,11-12H2,2H3
Definition date:	2023-09-15
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	N-(2-{5-chloro-2-[(6-cyanonaphthalen-1-yl)oxy]phenoxy}ethyl)-N-methylprop-2-enamide

NYR

NYR
Name:	N-(3-chlorophenyl)-2-(3-methyl-1H-pyrazol-4-yl)acetamide
Formula:	C12 H12 Cl N3 O
SMILES:	O=C(Cc1c[NH]nc1C)Nc1cccc(Cl)c1
InChi:	InChI=1S/C12H12ClN3O/c1-8-9(7-14-16-8)5-12(17)15-11-4-2-3-10(13)6-11/h2-4,6-7H,5H2,1H3,(H,14,16)(H,15,17)
Definition date:	2023-08-16
Last modified:	2023-11-03
Release date:	2023-11-08
Identifier:	N-(3-chlorophenyl)-2-(3-methyl-1H-pyrazol-4-yl)acetamide

TPJ

TPJ
Name:	(5R)-5-tert-butyl-L-proline
Formula:	C9 H17 N O2
SMILES:	O=C(O)C1NC(C(C)(C)C)CC1
InChi:	InChI=1S/C9H17NO2/c1-9(2,3)7-5-4-6(10-7)8(11)12/h6-7,10H,4-5H2,1-3H3,(H,11,12)/t6-,7+/m0/s1
Definition date:	2012-03-15
Last modified:	2023-11-03
Identifier:	(5R)-5-tert-butyl-L-proline

5SQ

5SQ
Name:	2-[2-[(1S)-1-azanyl-2-(1H-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid
Formula:	C17 H17 N5 O4
SMILES:	N[CH](Cc1c[nH]cn1)C2=NC(=Cc3ccc(O)cc3)C(=O)N2CC(O)=O
InChi:	InChI=1S/C17H17N5O4/c18-13(6-11-7-19-9-20-11)16-21-14(17(26)22(16)8-15(24)25)5-10-1-3-12(23)4-2-10/h1-5,7,9,13,23H,6,8,18H2,(H,19,20)(H,24,25)/b14-5-/t13-/m0/s1
Synonyms:	GREEN CHROMOPHORE (HIS-TYR-GLY)
Definition date:	2015-11-24
Last modified:	2023-11-03
Release date:	2016-08-03
Identifier:	2-[2-[(1~{S})-1-azanyl-2-(1~{H}-imidazol-4-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxidanylidene-imidazol-1-yl]ethanoic acid

TPL

TPL
Name:	TRYPTOPHANOL
Formula:	C11 H14 N2 O
SMILES:	OCC(N)Cc2c1ccccc1nc2
InChi:	InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m0/s1
Synonyms:	2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL
Definition date:	2000-02-08
Last modified:	2023-11-03
Identifier:	(2S)-2-amino-3-(1H-indol-3-yl)propan-1-ol

TPN

TPN
Name:	2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
Formula:	C11 H17 N4 O5
SMILES:	O=C(N(CC(=O)O)CC[NH3+])CN1C=C(C(=O)NC1=O)C
InChi:	InChI=1S/C11H16N4O5/c1-7-4-15(11(20)13-10(7)19)5-8(16)14(3-2-12)6-9(17)18/h4H,2-3,5-6,12H2,1H3,(H,17,18)(H,13,19,20)/p+1
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	2-{(carboxymethyl)[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]amino}ethanaminium

ZPO

ZPO
Name:	pyrazolidine-1-carboxylic acid
Formula:	C4 H8 N2 O2
SMILES:	N1CCCN1C(O)=O
InChi:	InChI=1S/C4H8N2O2/c7-4(8)6-3-1-2-5-6/h5H,1-3H2,(H,7,8)
Definition date:	2018-08-22
Last modified:	2023-11-03
Release date:	2019-07-03
Identifier:	pyrazolidine-1-carboxylic acid

TPO

TPO
Name:	PHOSPHOTHREONINE
Formula:	C4 H10 N O6 P
SMILES:	O=P(O)(O)OC(C(N)C(=O)O)C
InChi:	InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1
Synonyms:	PHOSPHONOTHREONINE
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	O-phosphono-L-threonine

TPQ

TPQ
Name:	5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE
Formula:	C9 H9 N O5
SMILES:	O=C1C(=CC(=O)C(O)=C1)CC(C(=O)O)N
InChi:	InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,13H,1,10H2,(H,14,15)/t5-/m0/s1
Synonyms:	5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE
Definition date:	1999-07-08
Last modified:	2023-11-03
Identifier:	3-(4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)-L-alanine

KBE

KBE
Name:	beta-lysine
Formula:	C6 H14 N2 O2
SMILES:	NCCC[CH](N)CC(O)=O
InChi:	InChI=1S/C6H14N2O2/c7-3-1-2-5(8)4-6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
Synonyms:	(3S)-3,6-diaminohexanoic acid
Definition date:	2010-02-05
Last modified:	2023-11-03
Identifier:	(3S)-3,6-bis(azanyl)hexanoic acid

5T3

5T3
Name:	N~6~-ethyl-N~6~-propan-2-yl-L-lysine
Formula:	C11 H24 N2 O2
SMILES:	NC(CCCCN(C(C)C)CC)C(=O)O
InChi:	InChI=1S/C11H24N2O2/c1-4-13(9(2)3)8-6-5-7-10(12)11(14)15/h9-10H,4-8,12H2,1-3H3,(H,14,15)/t10-/m0/s1
Definition date:	2019-12-19
Last modified:	2023-11-03
Release date:	2020-01-15
Identifier:	N~6~-ethyl-N~6~-propan-2-yl-L-lysine

UX8

UX8
Name:	(2~{S},3~{R})-2-azanyl-3-(1~{H}-indol-3-yl)-3-oxidanyl-propanoic acid
Formula:	C11 H12 N2 O3
SMILES:	N[CH]([CH](O)c1c[nH]c2ccccc12)C(O)=O
InChi:	InChI=1S/C11H12N2O3/c12-9(11(15)16)10(14)7-5-13-8-4-2-1-3-6(7)8/h1-5,9-10,13-14H,12H2,(H,15,16)/t9-,10+/m0/s1
Definition date:	2021-03-25
Last modified:	2023-11-03
Release date:	2021-04-21
Identifier:	(2~{S},3~{R})-2-azanyl-3-(1~{H}-indol-3-yl)-3-oxidanyl-propanoic acid

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