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3W9

3W9
Name:	4-(diethylamino)benzaldehyde
Formula:	C11 H15 N O
SMILES:	O=Cc1ccc(N(CC)CC)cc1
InChi:	InChI=1S/C11H15NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-9H,3-4H2,1-2H3
Definition date:	2014-11-24
Last modified:	2024-09-27
Release date:	2015-01-14
Identifier:	4-(diethylamino)benzaldehyde

IUB

IUB
Name:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid
Formula:	C21 H37 N3 O8 S
SMILES:	CC(C)CC(NC(=O)OCC1CC1CCC)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:	InChI=1S/C21H37N3O8S/c1-4-5-13-9-15(13)11-32-21(28)24-16(8-12(2)3)19(26)23-17(20(27)33(29,30)31)10-14-6-7-22-18(14)25/h12-17,20,27H,4-11H2,1-3H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t13-,14-,15-,16-,17-,20-/m0/s1
Definition date:	2022-01-28
Last modified:	2024-09-27
Release date:	2022-03-02
Identifier:	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid

3WS

3WS
Name:	N,2-dimethyl-L-alanine
Formula:	C5 H11 N O2
SMILES:	O=C(O)C(NC)(C)C
InChi:	InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8)
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	N,2-dimethyl-L-alanine

3WT

3WT
Name:	(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid
Formula:	C10 H21 N O3
SMILES:	O=C(O)CC(OC)C(NC)C(C)CC
InChi:	InChI=1S/C10H21NO3/c1-5-7(2)10(11-3)8(14-4)6-9(12)13/h7-8,10-11H,5-6H2,1-4H3,(H,12,13)/t7-,8+,10-/m0/s1
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoic acid

3WU

3WU
Name:	(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
Formula:	C9 H17 N O3
SMILES:	O=C(O)C(C(OC)C1NCCC1)C
InChi:	InChI=1S/C9H17NO3/c1-6(9(11)12)8(13-2)7-4-3-5-10-7/h6-8,10H,3-5H2,1-2H3,(H,11,12)/t6-,7+,8-/m1/s1
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid

3WX

3WX
Name:	2-methyl-L-proline
Formula:	C6 H11 N O2
SMILES:	O=C(O)C1(NCCC1)C
InChi:	InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m0/s1
Definition date:	2014-12-01
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	2-methyl-L-proline

3X9

3X9
Name:	3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine
Formula:	C12 H22 N2 O3 S2
SMILES:	O=C(O)C(N)CSSCC1=CC(N(O)C1(C)C)(C)C
InChi:	InChI=1S/C12H22N2O3S2/c1-11(2)5-8(12(3,4)14(11)17)6-18-19-7-9(13)10(15)16/h5,9,17H,6-7,13H2,1-4H3,(H,15,16)/t9-/m0/s1
Synonyms:	CYS with MTSL
Definition date:	2014-12-04
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	3-{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]disulfanyl}-L-alanine

IVA

IVA
Name:	ISOVALERIC ACID
Formula:	C5 H10 O2
SMILES:	O=C(O)CC(C)C
InChi:	InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	3-methylbutanoic acid

IVF

IVF
Name:	N-(iodoacetyl)-L-valyl-L-phenylalaninamide
Formula:	C16 H22 I N3 O3
SMILES:	ICC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)C(C)C
InChi:	InChI=1S/C16H22IN3O3/c1-10(2)14(20-13(21)9-17)16(23)19-12(15(18)22)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1
Synonyms:	iodoacetyl-valyl-phenylalanyl-amide
Definition date:	2012-05-07
Last modified:	2024-09-27
Identifier:	N-(iodoacetyl)-L-valyl-L-phenylalaninamide

3XI

3XI
Name:	N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide
Formula:	C26 H44 N4 O5
SMILES:	CC(C)C[CH](NC(=O)[CH](NC(=O)C1CCCCC1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:	InChI=1S/C26H44N4O5/c1-16(2)13-21(25(34)28-20(15-31)14-19-11-8-12-27-23(19)32)29-26(35)22(17(3)4)30-24(33)18-9-6-5-7-10-18/h15-22H,5-14H2,1-4H3,(H,27,32)(H,28,34)(H,29,35)(H,30,33)/t19-,20-,21-,22-/m0/s1
Definition date:	2022-02-01
Last modified:	2024-09-27
Release date:	2022-04-13
Identifier:	~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide

3Y0

3Y0
Name:	[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2R,3R,4R,5R)-3-oxidanyl-5-sulfanyl-4-tridecoxy-oxolan-2-yl]methyl hydrogen phosphate
Formula:	C28 H49 N5 O13 P2 S
SMILES:	O=P(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)(O)OP(=O)(O)OCC4OC(S)C(OCCCCCCCCCCCCC)C4O
InChi:	InChI=1S/C28H49N5O13P2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-41-24-22(35)19(45-28(24)49)15-43-48(39,40)46-47(37,38)42-14-18-21(34)23(36)27(44-18)33-17-32-20-25(29)30-16-31-26(20)33/h16-19,21-24,27-28,34-36,49H,2-15H2,1H3,(H,37,38)(H,39,40)(H2,29,30,31)/t18-,19-,21-,22-,23-,24-,27-,28-/m1/s1
Definition date:	2014-12-09
Last modified:	2024-09-27
Release date:	2016-01-13
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3R,4R,5R)-3-hydroxy-5-sulfanyl-4-(tridecyloxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

3Y2

3Y2
Name:	2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
Formula:	C16 H21 Cl N4 O2
SMILES:	O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(Cl)cc2N
InChi:	InChI=1S/C16H21ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8+
Definition date:	2014-12-09
Last modified:	2024-09-27
Release date:	2015-09-09
Identifier:	2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide

3YM

3YM
Name:	3-methoxy-L-tyrosine
Formula:	C10 H13 N O4
SMILES:	O=C(O)C(N)Cc1cc(OC)c(O)cc1
InChi:	InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
Definition date:	2012-10-29
Last modified:	2024-09-27
Release date:	2013-10-30
Identifier:	3-methoxy-L-tyrosine

IWW

IWW
Name:	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid
Formula:	C14 H12 B2 Cl2 O4
SMILES:	c1(cc(c(cc1)C=Cc2ccc(cc2Cl)B(O)O)Cl)B(O)O
InChi:	InChI=1S/C14H12B2Cl2O4/c17-13-7-11(15(19)20)5-3-9(13)1-2-10-4-6-12(16(21)22)8-14(10)18/h1-8,19-22H/b2-1+
Definition date:	2016-12-07
Last modified:	2024-09-27
Release date:	2017-09-27
Identifier:	[(E)-ethene-1,2-diylbis(3-chloro-4,1-phenylene)]diboronic acid

3ZH

3ZH
Name:	11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid
Formula:	C31 H51 N3 O4
SMILES:	O=C(O)C(N)CC1=CN(CCCCCCCCCCC(=O)O)CN1CCCCCCCCc2ccccc2
InChi:	InChI=1S/C31H51N3O4/c32-29(31(37)38)24-28-25-33(22-16-9-5-2-1-3-8-15-21-30(35)36)26-34(28)23-17-10-6-4-7-12-18-27-19-13-11-14-20-27/h11,13-14,19-20,25,29H,1-10,12,15-18,21-24,26,32H2,(H,35,36)(H,37,38)/t29-/m0/s1
Definition date:	2014-12-12
Last modified:	2024-09-27
Release date:	2015-07-29
Identifier:	11-{4-[(2S)-2-amino-2-carboxyethyl]-3-(8-phenyloctyl)-2,3-dihydro-1H-imidazol-1-yl}undecanoic acid

3ZL

3ZL
Name:	N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine
Formula:	C11 H19 N3 O3
SMILES:	O=C(O)C(N)CCCCN/C=CC(=O)C(=C)/N
InChi:	InChI=1S/C11H19N3O3/c1-8(12)10(15)5-7-14-6-3-2-4-9(13)11(16)17/h5,7,9,14H,1-4,6,12-13H2,(H,16,17)/b7-5-/t9-/m0/s1
Definition date:	2014-12-15
Last modified:	2024-09-27
Release date:	2015-01-14
Identifier:	N~6~-[(1Z)-4-amino-3-oxopenta-1,4-dien-1-yl]-L-lysine

3ZQ

3ZQ
Name:	(1S,2S)-cyclohexane-1,2-diol
Formula:	C6 H12 O2
SMILES:	OC1CCCCC1O
InChi:	InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6-/m0/s1
Definition date:	2014-12-18
Last modified:	2024-09-27
Release date:	2015-07-15
Identifier:	(1S,2S)-cyclohexane-1,2-diol

3ZR

3ZR
Name:	diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate
Formula:	C28 H39 Cl N3 O8 P
SMILES:	O=C1N=CC=C1CC(NC(=O)C(NC(=O)OCc2cccc(Cl)c2)CC3CCCCC3)C(O)P(=O)(OCC)OCC
InChi:	InChI=1S/C28H39ClN3O8P/c1-3-39-41(37,40-4-2)27(35)24(17-21-13-14-30-25(21)33)31-26(34)23(16-19-9-6-5-7-10-19)32-28(36)38-18-20-11-8-12-22(29)15-20/h8,11-15,19,23-24,27,35H,3-7,9-10,16-18H2,1-2H3,(H,31,34)(H,32,36)/t23-,24-,27?/m0/s1
Definition date:	2014-12-18
Last modified:	2024-09-27
Release date:	2015-03-25
Identifier:	diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate

40A

40A
Name:	N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine
Formula:	C12 H17 N7 O3
SMILES:	O=C(O)CN(C(=O)Cn1c2ncnc(c2nc1)N)CC(N)C
InChi:	InChI=1S/C12H17N7O3/c1-7(13)2-18(4-9(21)22)8(20)3-19-6-17-10-11(14)15-5-16-12(10)19/h5-7H,2-4,13H2,1H3,(H,21,22)(H2,14,15,16)/t7-/m0/s1
Definition date:	2010-04-26
Last modified:	2024-09-27
Identifier:	N-[(2S)-2-aminopropyl]-N-[(6-amino-9H-purin-9-yl)acetyl]glycine

IY8

IY8
Name:	methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinous acid
Formula:	C19 H35 O6 P
SMILES:	COC(=O)[CH]([CH](CCCCCCCC=CC)CC[P](O)(=O)OC)C(C)=O
InChi:	InChI=1S/C19H35O6P/c1-5-6-7-8-9-10-11-12-13-17(14-15-26(22,23)25-4)18(16(2)20)19(21)24-3/h5-6,17-18H,7-15H2,1-4H3,(H,22,23)/b6-5+/t17-,18+/m1/s1
Definition date:	2022-04-20
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	methoxy-[(~{E},3~{R})-3-[(2~{R})-1-methoxy-1,3-bis(oxidanylidene)butan-2-yl]tridec-11-enyl]phosphinic acid

40C

40C
Name:	N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
Formula:	C11 H17 N5 O4
SMILES:	O=C(N(CC(=O)O)CC(N)C)CN1C=CC(=NC1=O)N
InChi:	InChI=1S/C11H17N5O4/c1-7(12)4-16(6-10(18)19)9(17)5-15-3-2-8(13)14-11(15)20/h2-3,7H,4-6,12H2,1H3,(H,18,19)(H2,13,14,20)/t7-/m0/s1
Definition date:	2010-04-26
Last modified:	2024-09-27
Identifier:	N-[(4-amino-2-oxopyrimidin-1(2H)-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine

IYB

IYB
Name:	undecyl dihydrogen phosphate
Formula:	C11 H25 O4 P
SMILES:	CCCCCCCCCCCO[P](O)(O)=O
InChi:	InChI=1S/C11H25O4P/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14/h2-11H2,1H3,(H2,12,13,14)
Definition date:	2022-04-20
Last modified:	2024-09-27
Release date:	2022-09-28
Identifier:	undecyl dihydrogen phosphate

40G

40G
Name:	N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine
Formula:	C12 H17 N7 O4
SMILES:	O=C(O)CN(C(=O)Cn1c2N=C(NC(=O)c2nc1)N)CC(N)C
InChi:	InChI=1S/C12H17N7O4/c1-6(13)2-18(4-8(21)22)7(20)3-19-5-15-9-10(19)16-12(14)17-11(9)23/h5-6H,2-4,13H2,1H3,(H,21,22)(H3,14,16,17,23)/t6-/m0/s1
Definition date:	2010-04-26
Last modified:	2024-09-27
Identifier:	N-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)acetyl]-N-[(2S)-2-aminopropyl]glycine

40I

40I
Name:	N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide
Formula:	C24 H36 N4 O6
SMILES:	CC(C)C[CH](NC(=O)[CH](NC(=O)c1occc1)C(C)C)C(=O)N[CH](C[CH]2CCCNC2=O)C=O
InChi:	InChI=1S/C24H36N4O6/c1-14(2)11-18(22(31)26-17(13-29)12-16-7-5-9-25-21(16)30)27-24(33)20(15(3)4)28-23(32)19-8-6-10-34-19/h6,8,10,13-18,20H,5,7,9,11-12H2,1-4H3,(H,25,30)(H,26,31)(H,27,33)(H,28,32)/t16-,17-,18-,20-/m0/s1
Definition date:	2022-02-01
Last modified:	2024-09-27
Release date:	2022-12-28
Identifier:	~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide

40M

40M
Name:	N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide
Formula:	C26 H24 Cl2 N4 O3
SMILES:	O=C(Nc1c(c(ccc1)C)Nc3ncc2cc(ccc2n3)c4c(c(cc(c4Cl)OC)OC)Cl)CC
InChi:	InChI=1S/C26H24Cl2N4O3/c1-5-21(33)30-18-8-6-7-14(2)25(18)32-26-29-13-16-11-15(9-10-17(16)31-26)22-23(27)19(34-3)12-20(35-4)24(22)28/h6-13H,5H2,1-4H3,(H,30,33)(H,29,31,32)
Synonyms:	BLU9931 bound form
Definition date:	2015-01-05
Last modified:	2024-09-27
Release date:	2015-04-01
Identifier:	N-(2-{[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino}-3-methylphenyl)propanamide

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