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2L6

2L6
Name:	(3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid
Formula:	C12 H16 N2 O3
SMILES:	O=C(O)C3N2C(=O)C1(NCCC1)C=CC2CC3
InChi:	InChI=1S/C12H16N2O3/c15-10(16)9-3-2-8-4-6-12(5-1-7-13-12)11(17)14(8)9/h4,6,8-9,13H,1-3,5,7H2,(H,15,16)/t8-,9-,12+/m0/s1
Definition date:	2013-11-25
Last modified:	2024-09-27
Release date:	2014-10-15
Identifier:	(3S,6R,8aS)-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidine]-3-carboxylic acid

HIX

HIX
Name:	3-(1H-1,2,3-triazol-5-yl)-L-alanine
Formula:	C5 H8 N4 O2
SMILES:	NC(C(O)=O)Cc1nnnc1
InChi:	InChI=1S/C5H8N4O2/c6-4(5(10)11)1-3-2-7-9-8-3/h2,4H,1,6H2,(H,10,11)(H,7,8,9)/t4-/m0/s1
Definition date:	2015-05-26
Last modified:	2024-09-27
Release date:	2016-02-03
Identifier:	3-(1H-1,2,3-triazol-5-yl)-L-alanine

HJ2

HJ2
Name:	(2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C15 H23 N3 O7 S
SMILES:	O=C(O)C(N)CCCCC(=O)NC(C(=O)O)C1SCC(=C(N1)C(=O)O)C
InChi:	InChI=1S/C15H23N3O7S/c1-7-6-26-12(18-10(7)14(22)23)11(15(24)25)17-9(19)5-3-2-4-8(16)13(20)21/h8,11-12,18H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/t8-,11-,12+/m0/s1
Definition date:	2007-12-14
Last modified:	2024-09-27
Identifier:	(2R)-2-[(R)-{[(6S)-6-amino-6-carboxyhexanoyl]amino}(carboxy)methyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

HJ3

HJ3
Name:	(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C15 H25 N3 O6 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)CCCCC(C(=O)O)N
InChi:	InChI=1S/C15H25N3O6S/c1-15(2)11(14(23)24)18-12(25-15)9(7-19)17-10(20)6-4-3-5-8(16)13(21)22/h7-9,11-12,18H,3-6,16H2,1-2H3,(H,17,20)(H,21,22)(H,23,24)/t8-,9+,11-,12+/m0/s1
Definition date:	2007-12-18
Last modified:	2024-09-27
Identifier:	(2R,4S)-2-[(1R)-1-{[(6S)-6-amino-6-carboxyhexanoyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

HJ6

HJ6
Name:	3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid
Formula:	C29 H29 N7 O9 S2
SMILES:	CNC(=O)c1ccc2n(CC3CN(C3)[S](=O)(=O)c4cccc(c4)[S](O)(=O)=O)c(nc2c1)c5oc(Cn6nc(C)c(c6C)[N+]([O-])=O)cc5
InChi:	InChI=1S/C29H29N7O9S2/c1-17-27(36(38)39)18(2)35(32-17)16-21-8-10-26(45-21)28-31-24-11-20(29(37)30-3)7-9-25(24)34(28)15-19-13-33(14-19)46(40,41)22-5-4-6-23(12-22)47(42,43)44/h4-12,19H,13-16H2,1-3H3,(H,30,37)(H,42,43,44)
Definition date:	2022-05-26
Last modified:	2024-09-27
Release date:	2023-09-27
Identifier:	3-[3-[[2-[5-[(3,5-dimethyl-4-nitro-pyrazol-1-yl)methyl]furan-2-yl]-5-(methylcarbamoyl)benzimidazol-1-yl]methyl]azetidin-1-yl]sulfonylbenzenesulfonic acid

2LJ

2LJ
Name:	1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol
Formula:	C12 H20 N4 O6
SMILES:	C1(=O)NC(NC(=C1N=CCC)NCC(O)C(O)C(O)CO)=O
InChi:	InChI=1S/C12H20N4O6/c1-2-3-13-8-10(15-12(22)16-11(8)21)14-4-6(18)9(20)7(19)5-17/h3,6-7,9,17-20H,2,4-5H2,1H3,(H3,14,15,16,21,22)/b13-3+/t6-,7+,9-/m0/s1
Synonyms:	5-(2-oxopropylideneamino)-6-D-ribitylaminouracil
Definition date:	2013-11-27
Last modified:	2024-09-27
Release date:	2014-04-16
Identifier:	1-deoxy-1-({2,6-dioxo-5-[(E)-propylideneamino]-1,2,3,6-tetrahydropyrimidin-4-yl}amino)-D-ribitol

HJ9

HJ9
Name:	[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid
Formula:	C23 H21 B N4 O5
SMILES:	COc1cc(B(O)O)c(C=O)cc1c2c[nH]c3ncc(cc23)c4cncc(c4)C(=O)N(C)C
InChi:	InChI=1S/C23H21BN4O5/c1-28(2)23(30)15-4-13(8-25-9-15)14-5-18-19(11-27-22(18)26-10-14)17-6-16(12-29)20(24(31)32)7-21(17)33-3/h4-12,31-32H,1-3H3,(H,26,27)
Definition date:	2021-01-13
Last modified:	2024-09-27
Release date:	2021-06-09
Identifier:	[4-[5-[5-(dimethylcarbamoyl)pyridin-3-yl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methanoyl-5-methoxy-phenyl]boronic acid

HJA

HJA
Name:	(2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid
Formula:	C14 H26 N2 O3 S
SMILES:	NCC(C(=O)S)NC(OCCCCC1CCCCC1)=O
InChi:	InChI=1S/C14H26N2O3S/c15-10-12(13(17)20)16-14(18)19-9-5-4-8-11-6-2-1-3-7-11/h11-12H,1-10,15H2,(H,16,18)(H,17,20)/t12-/m0/s1
Definition date:	2018-07-03
Last modified:	2024-09-27
Release date:	2018-09-26
Identifier:	(2S)-3-amino-2-{[(4-cyclohexylbutoxy)carbonyl]amino}propanethioic S-acid

2LR

2LR
Name:	N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide
Formula:	C29 H47 N3 O6
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(C(O)C2(OC2)C)CC(C)C)CC(C)C)CC(C)C
InChi:	InChI=1S/C29H47N3O6/c1-18(2)13-22(25(33)29(7)17-38-29)30-26(34)23(14-19(3)4)31-27(35)24(15-20(5)6)32-28(36)37-16-21-11-9-8-10-12-21/h8-12,18-20,22-25,33H,13-17H2,1-7H3,(H,30,34)(H,31,35)(H,32,36)/t22-,23-,24-,25+,29+/m0/s1
Synonyms:	PHQ-LEU-LEU-LEU-EPOXYKETONE, unbound form
Definition date:	2013-11-28
Last modified:	2024-09-27
Release date:	2014-02-12
Identifier:	N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide

2LT

2LT
Name:	3,5-dichloro-L-tyrosine
Formula:	C9 H9 Cl2 N O3
SMILES:	Clc1cc(cc(Cl)c1O)CC(C(=O)O)N
InChi:	InChI=1S/C9H9Cl2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
Definition date:	2013-12-18
Last modified:	2024-09-27
Release date:	2014-09-24
Identifier:	3,5-dichloro-L-tyrosine

2LV

2LV
Name:	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide
Formula:	C33 H48 N4 O6
SMILES:	O=C(Nc1ccccc1)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C)CC(C)C
InChi:	InChI=1S/C33H48N4O6/c1-21(2)17-26(29(38)32(41)34-25-15-11-8-12-16-25)35-30(39)27(18-22(3)4)36-31(40)28(19-23(5)6)37-33(42)43-20-24-13-9-7-10-14-24/h7-16,21-23,26-29,38H,17-20H2,1-6H3,(H,34,41)(H,35,39)(H,36,40)(H,37,42)/t26-,27-,28-,29-/m0/s1
Synonyms:	PHQ-Leu-Leu-Leu-ketoamide, bound form
Definition date:	2013-11-29
Last modified:	2024-09-27
Release date:	2014-02-12
Identifier:	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide

HJV

HJV
Name:	N~2~-methyl-D-glutamine
Formula:	C6 H12 N2 O3
SMILES:	CNC(CCC(=O)N)C(=O)O
InChi:	InChI=1S/C6H12N2O3/c1-8-4(6(10)11)2-3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11)/t4-/m1/s1
Definition date:	2018-07-09
Last modified:	2024-09-27
Release date:	2018-10-17
Identifier:	N~2~-methyl-D-glutamine

2M1

2M1
Name:	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide
Formula:	C28 H47 N3 O6 S
SMILES:	O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C)CC(C)C
InChi:	InChI=1S/C28H47N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-12,19-21,23-25H,13-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/t23-,24+,25+/m1/s1
Synonyms:	PHQ-Leu-Leu-Leu-vinylsulfone
Definition date:	2013-12-02
Last modified:	2024-09-27
Release date:	2014-02-12
Identifier:	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(3S)-5-methyl-1-(methylsulfonyl)hexan-3-yl]-L-leucinamide

HJY

HJY
Name:	4-iodo-N-methyl-D-phenylalanine
Formula:	C10 H12 I N O2
SMILES:	CNC(Cc1ccc(I)cc1)C(O)=O
InChi:	InChI=1S/C10H12INO2/c1-12-9(10(13)14)6-7-2-4-8(11)5-3-7/h2-5,9,12H,6H2,1H3,(H,13,14)/t9-/m1/s1
Definition date:	2018-07-09
Last modified:	2024-09-27
Release date:	2018-10-17
Identifier:	4-iodo-N-methyl-D-phenylalanine

HK2

HK2
Name:	(1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate
Formula:	C24 H28 N3 O6
SMILES:	O[CH]1[CH](O)[CH]([O-])[CH](O)[CH](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O
InChi:	InChI=1S/C24H28N3O6/c28-20-19(21(29)23(31)24(32)22(20)30)14-27-13-17(25-26-27)7-4-12-33-18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19-24,28-30,32H,4,7,12,14H2/q-1/t19-,20-,21-,22+,23+,24-/m1/s1
Definition date:	2018-12-12
Last modified:	2024-09-27
Release date:	2019-03-27
Identifier:	(1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate

2MK

2MK
Name:	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide
Formula:	C27 H45 N3 O6
SMILES:	O=C(NC(CC(C)C)C(O)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
InChi:	InChI=1S/C27H45N3O6/c1-17(2)12-21(24(32)15-31)28-25(33)22(13-18(3)4)29-26(34)23(14-19(5)6)30-27(35)36-16-20-10-8-7-9-11-20/h7-11,17-19,21-24,31-32H,12-16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)/t21-,22-,23-,24-/m0/s1
Synonyms:	PHQ-Leu-Leu-Leu-ketoaldehyde, bound form
Definition date:	2013-12-04
Last modified:	2024-09-27
Release date:	2014-02-12
Identifier:	N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S)-1,2-dihydroxy-5-methylhexan-3-yl]-L-leucinamide

2ML

2ML
Name:	2-METHYLLEUCINE
Formula:	C7 H15 N O2
SMILES:	O=C(O)C(N)(C)CC(C)C
InChi:	InChI=1S/C7H15NO2/c1-5(2)4-7(3,8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t7-/m0/s1
Definition date:	2001-02-08
Last modified:	2024-09-27
Identifier:	2-methyl-L-leucine

2MM

2MM
Name:	N,N-dimethyl-L-methionine
Formula:	C7 H15 N O2 S
SMILES:	O=C(O)C(N(C)C)CCSC
InChi:	InChI=1S/C7H15NO2S/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
Definition date:	2008-03-14
Last modified:	2024-09-27
Identifier:	N,N-dimethyl-L-methionine

HKH

HKH
Name:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide
Formula:	C23 H27 F N2 O4 S
SMILES:	CC(C)C[CH](NC(=O)c1ccc(cc1)c2sccc2)C(=O)N3C[CH](F)[CH]4OC[CH](O)[CH]34
InChi:	InChI=1S/C23H27FN2O4S/c1-13(2)10-17(23(29)26-11-16(24)21-20(26)18(27)12-30-21)25-22(28)15-7-5-14(6-8-15)19-4-3-9-31-19/h3-9,13,16-18,20-21,27H,10-12H2,1-2H3,(H,25,28)/t16-,17-,18-,20+,21+/m0/s1
Definition date:	2019-02-01
Last modified:	2024-09-27
Release date:	2020-02-19
Identifier:	~{N}-[(2~{S})-1-[(3~{R},3~{a}~{R},6~{S},6~{a}~{S})-6-fluoranyl-3-oxidanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-thiophen-2-yl-benzamide

HKI

HKI
Name:	N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide
Formula:	C30 H31 Cl N6 O3
SMILES:	O=C(Nc4cc1c(ncc(C#N)c1Nc3ccc(OCc2ncccc2)c(Cl)c3)cc4OCC)CCCN(C)C
InChi:	InChI=1S/C30H31ClN6O3/c1-4-39-28-16-25-23(15-26(28)36-29(38)9-7-13-37(2)3)30(20(17-32)18-34-25)35-21-10-11-27(24(31)14-21)40-19-22-8-5-6-12-33-22/h5-6,8,10-12,14-16,18H,4,7,9,13,19H2,1-3H3,(H,34,35)(H,36,38)
Synonyms:	Neratinib (HKI-272), bound form
Definition date:	2012-12-14
Last modified:	2024-09-27
Release date:	2013-01-11
Identifier:	N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide

2MR

2MR
Name:	N3, N4-DIMETHYLARGININE
Formula:	C8 H18 N4 O2
SMILES:	O=C(O)C(N)CCCNC(=N/C)NC
InChi:	InChI=1S/C8H18N4O2/c1-10-8(11-2)12-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H,13,14)(H2,10,11,12)/t6-/m0/s1
Definition date:	2000-11-03
Last modified:	2024-09-27
Identifier:	N~5~-(N,N'-dimethylcarbamimidoyl)-L-ornithine

2MT

2MT
Name:	(4R)-2,2-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID
Formula:	C6 H11 N O2 S
SMILES:	O=C(O)C1NC(SC1)(C)C
InChi:	InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
Synonyms:	2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID
Definition date:	2004-02-16
Last modified:	2024-09-27
Identifier:	(4R)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

2N2

2N2
Name:	2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid
Formula:	C27 H26 N2 O7 S
SMILES:	O=CCCCCCNC(=S)Nc1ccc(c(C(=O)O)c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4
InChi:	InChI=1S/C27H26N2O7S/c30-16-6-9-19-22(13-16)36-23-14-17(31)7-10-20(23)25(19)18-8-5-15(12-21(18)26(34)35)29-27(37)28-11-3-1-2-4-24(32)33/h5-10,12-14,25,30-31H,1-4,11H2,(H,32,33)(H,34,35)(H2,28,29,37)
Definition date:	2013-12-05
Last modified:	2024-09-27
Release date:	2014-02-26
Identifier:	2-(3,6-dihydroxy-9H-xanthen-9-yl)-5-{[(6-oxohexyl)carbamothioyl]amino}benzoic acid

HKW

HKW
Name:	6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide
Formula:	C42 H55 N6 O5
SMILES:	CN1c2ccccc2C(C)(C)C1=CC=CC=CC3=[N+](CCCCCC(=O)NCc4cn(C[CH]5[CH](O)C[CH](O)[CH](O)[CH]5O)nn4)c6ccccc6C3(C)C
InChi:	InChI=1S/C42H54N6O5/c1-41(2)30-16-11-13-18-32(30)46(5)36(41)20-8-6-9-21-37-42(3,4)31-17-12-14-19-33(31)48(37)23-15-7-10-22-38(51)43-25-28-26-47(45-44-28)27-29-34(49)24-35(50)40(53)39(29)52/h6,8-9,11-14,16-21,26,29,34-35,39-40,49-50,52-53H,7,10,15,22-25,27H2,1-5H3/p+1/t29-,34-,35-,39+,40+/m0/s1
Definition date:	2018-12-13
Last modified:	2024-09-27
Release date:	2019-03-27
Identifier:	6-[3,3-dimethyl-2-[(1~{E},3~{E},5~{E})-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]indol-1-ium-1-yl]-~{N}-[[1-[[(1~{S},2~{R},3~{R},4~{S},6~{S})-2,3,4,6-tetrakis(oxidanyl)cyclohexyl]methyl]-1,2,3-triazol-4-yl]methyl]hexanamide

HL2

HL2
Name:	(2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid
Formula:	C6 H13 N O3
SMILES:	O=C(O)C(N)C(O)C(C)C
InChi:	InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5+/m0/s1
Synonyms:	BETA-HYDROXYLEUCINE
Definition date:	2010-07-12
Last modified:	2024-09-27
Identifier:	(2S,3R)-2-amino-3-hydroxy-4-methylpentanoic acid (non-preferred name)

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