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W48

W48
Name:	(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid
Formula:	C24 H32 Cl N3 O8 S
SMILES:	O=C1NC=CC1CC(NC(=O)C(CC1CCCCC1)NC(=O)OCc1cccc(Cl)c1)C(O)S(=O)(=O)O
InChi:	InChI=1S/C24H32ClN3O8S/c25-18-8-4-7-16(11-18)14-36-24(32)28-19(12-15-5-2-1-3-6-15)22(30)27-20(23(31)37(33,34)35)13-17-9-10-26-21(17)29/h4,7-11,15,17,19-20,23,31H,1-3,5-6,12-14H2,(H,26,29)(H,27,30)(H,28,32)(H,33,34,35)/t17-,19-,20-,23-/m0/s1
Definition date:	2022-01-19
Last modified:	2024-09-27
Release date:	2022-05-04
Identifier:	(1S,2S)-2-[(N-{[(3-chlorophenyl)methoxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-[(3R)-2-oxo-2,3-dihydro-1H-pyrrol-3-yl]propane-1-sulfonic acid

YDQ

YDQ
Name:	2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one
Formula:	C14 H14 Br N O
SMILES:	BrCC(=O)c1ccc2cc(ccc2c1)N(C)C
InChi:	InChI=1S/C14H14BrNO/c1-16(2)13-6-5-10-7-12(14(17)9-15)4-3-11(10)8-13/h3-8H,9H2,1-2H3
Synonyms:	BADAN
Definition date:	2023-01-26
Last modified:	2024-09-27
Release date:	2023-08-30
Identifier:	2-bromo-1-[6-(dimethylamino)naphthalen-2-yl]ethan-1-one

JVX

JVX
Name:	N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide
Formula:	C23 H30 Cl N3 O2
SMILES:	CC(C)(C)c1ccc(cc1)N(C(=O)CCl)C(c1cccnc1)C(=O)NC(C)(C)C
InChi:	InChI=1S/C23H30ClN3O2/c1-22(2,3)17-9-11-18(12-10-17)27(19(28)14-24)20(16-8-7-13-25-15-16)21(29)26-23(4,5)6/h7-13,15,20H,14H2,1-6H3,(H,26,29)/t20-/m1/s1
Definition date:	2023-08-09
Last modified:	2024-09-27
Release date:	2024-01-24
Identifier:	N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)-2-chloroacetamide

IN6

IN6
Name:	N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3-METHYLBUTYL]THIAZOL-4-YLCARBONYL]-N'-(BENZYLOXYCARBONYL-L-LEUCINYL)HYDRAZIDE
Formula:	C31 H39 N5 O6 S
SMILES:	O=C(OCc1ccccc1)NC(c2nc(cs2)C(=O)NNC(=O)C(NC(=O)OCc3ccccc3)CC(C)C)CC(C)C
InChi:	InChI=1S/C31H39N5O6S/c1-20(2)15-24(33-30(39)41-17-22-11-7-5-8-12-22)27(37)35-36-28(38)26-19-43-29(32-26)25(16-21(3)4)34-31(40)42-18-23-13-9-6-10-14-23/h5-14,19-21,24-25H,15-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t24-,25-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	benzyl [(1S)-1-{[2-({2-[(1S)-1-{[(benzyloxy)carbonyl]amino}-3-methylbutyl]-1,3-thiazol-4-yl}carbonyl)hydrazino]carbonyl}-3-methylbutyl]carbamate (non-preferred name)

J2F

J2F
Name:	(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid
Formula:	C16 H16 N2 O5
SMILES:	N[CH](Cc1ccc(OCc2ccccc2[N+]([O-])=O)cc1)C(O)=O
InChi:	InChI=1S/C16H16N2O5/c17-14(16(19)20)9-11-5-7-13(8-6-11)23-10-12-3-1-2-4-15(12)18(21)22/h1-8,14H,9-10,17H2,(H,19,20)/t14-/m0/s1
Definition date:	2022-08-04
Last modified:	2024-09-27
Release date:	2022-09-21
Identifier:	(2~{S})-2-azanyl-3-[4-[(2-nitrophenyl)methoxy]phenyl]propanoic acid

Q0I

Q0I
Name:	(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C22 H19 Cl N2 O3
SMILES:	CCC(=O)N(c1cncc2ccccc21)C(=O)C1CCOc2ccc(Cl)cc21
InChi:	InChI=1S/C22H19ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h3-8,11-13,17H,2,9-10H2,1H3/t17-/m1/s1
Definition date:	2023-08-18
Last modified:	2024-09-27
Release date:	2023-11-08
Identifier:	(4R)-6-chloro-N-(isoquinolin-4-yl)-N-propanoyl-3,4-dihydro-2H-1-benzopyran-4-carboxamide

QFG

QFG
Name:	{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
Formula:	C16 H16 N4 O4
SMILES:	O=C1C(N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc2
InChi:	InChI=1S/C16H16N4O4/c17-11(6-7-13(18)21)15-19-12(8-10-4-2-1-3-5-10)16(24)20(15)9-14(22)23/h1-5,8,17H,6-7,9H2,(H2,18,21)(H,22,23)/b12-8+,17-11+
Synonyms:	CHROMOPHORE (GLN-PHE-GLY)
Definition date:	2011-10-13
Last modified:	2024-09-27
Identifier:	{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid

KP9

KP9
Name:	Bilin 618 (single linked)
Formula:	C33 H36 N4 O6
SMILES:	O=C(O)CCc1c(C)c(/C=C2NC(=O)C(C)=C2CC)[NH]c1/C=C1N=C(CC2NC(=O)C(C=C)=C2C)C(C)=C1/C=C/C(=O)O
InChi:	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8-9,11,14-15,26,35H,2,7,10,12-13H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,28-15-/t26-/m1/s1
Synonyms:	(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
Definition date:	2022-02-09
Last modified:	2024-09-27
Release date:	2023-02-15
Identifier:	(2E)-3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-2H-pyrrol-3-yl]prop-2-enoic acid

L4C

L4C
Name:	(2E)-2-{[(2S)-2-(ACETYLAMINO)-2-CARBOXYETHOXY]IMINO}PENTANEDIOIC ACID
Formula:	C10 H14 N2 O8
SMILES:	O=C(O)C(=NOCC(NC(=O)C)C(=O)O)CCC(=O)O
InChi:	InChI=1S/C10H14N2O8/c1-5(13)11-7(10(18)19)4-20-12-6(9(16)17)2-3-8(14)15/h7H,2-4H2,1H3,(H,11,13)(H,14,15)(H,16,17)(H,18,19)/b12-6+/t7-/m0/s1
Synonyms:	LACTIVICIN
Definition date:	2007-01-15
Last modified:	2024-09-27
Identifier:	(2E)-2-{[(2S)-2-(acetylamino)-2-carboxyethoxy]imino}pentanedioic acid

KAC

KAC
Name:	4-(benzoylamino)butanoic acid
Formula:	C11 H13 N O3
SMILES:	O=C(NCCCC(=O)O)c1ccccc1
InChi:	InChI=1S/C11H13NO3/c13-10(14)7-4-8-12-11(15)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,14)
Definition date:	2014-10-07
Last modified:	2024-09-27
Release date:	2014-12-03
Identifier:	4-(benzoylamino)butanoic acid

ZGL

ZGL
Name:	D-alpha-glutamine
Formula:	C5 H10 N2 O3
SMILES:	O=C(N)C(N)CCC(=O)O
InChi:	InChI=1S/C5H10N2O3/c6-3(5(7)10)1-2-4(8)9/h3H,1-2,6H2,(H2,7,10)(H,8,9)/t3-/m1/s1
Synonyms:	Iso-D-glutamine
Definition date:	2011-10-27
Last modified:	2024-09-27
Identifier:	D-alpha-glutamine

X1L

X1L
Name:	N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
Formula:	C20 H23 F2 N3 O4 S
SMILES:	FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CCS(C)(=O)=O)C1CC1
InChi:	InChI=1S/C20H23F2N3O4S/c1-20(21,22)19-23-12-15(18(25-19)29-14-6-4-3-5-7-14)17(26)24-16(13-8-9-13)10-11-30(2,27)28/h3-7,12-13,16H,8-11H2,1-2H3,(H,24,26)
Definition date:	2023-10-19
Last modified:	2024-09-27
Release date:	2024-05-01
Identifier:	N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide

XFW

XFW
Name:	(2S)-2,5,5-tris(azanyl)pentanoic acid
Formula:	C5 H13 N3 O2
SMILES:	O=C(O)C(N)CCC(N)N
InChi:	InChI=1S/C5H13N3O2/c6-3(5(9)10)1-2-4(7)8/h3-4H,1-2,6-8H2,(H,9,10)/t3-/m0/s1
Definition date:	2013-05-03
Last modified:	2024-09-27
Release date:	2014-09-17
Identifier:	5-amino-L-ornithine

JW1

JW1
Name:	{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid
Formula:	C11 H16 B N O4
SMILES:	c1ccc(B(O)O)cc1NC(=O)OC(C)(C)C
InChi:	InChI=1S/C11H16BNO4/c1-11(2,3)17-10(14)13-9-6-4-5-8(7-9)12(15)16/h4-7,15-16H,1-3H3,(H,13,14)
Definition date:	2016-09-28
Last modified:	2024-09-27
Release date:	2017-01-11
Identifier:	{3-[(tert-butoxycarbonyl)amino]phenyl}boronic acid

INA

INA
Name:	1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE
Formula:	C29 H40 N6 O7
SMILES:	O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C
InChi:	InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,4,6,7,10-pentaazatridec-1-yl]carbamate (non-preferred name)

ZGM

ZGM
Name:	(4S)-4-hydroxy-2-oxoheptanedioic acid
Formula:	C7 H10 O6
SMILES:	O=C(CC(O)CCC(O)=O)C(=O)O
InChi:	InChI=1S/C7H10O6/c8-4(1-2-6(10)11)3-5(9)7(12)13/h4,8H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1
Definition date:	2021-04-20
Last modified:	2024-09-27
Release date:	2021-07-14
Identifier:	(4S)-4-hydroxy-2-oxoheptanedioic acid

YTF

YTF
Name:	ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate
Formula:	C9 H18 N2 O3
SMILES:	CCOC(=O)CC[CH](N)CCC(N)=O
InChi:	InChI=1S/C9H18N2O3/c1-2-14-9(13)6-4-7(10)3-5-8(11)12/h7H,2-6,10H2,1H3,(H2,11,12)/t7-/m0/s1
Definition date:	2023-02-21
Last modified:	2024-09-27
Release date:	2023-03-01
Identifier:	ethyl (4~{S})-4,7-bis(azanyl)-7-oxidanylidene-heptanoate

KPF

KPF
Name:	N-(1-carboxy-2-fluoro-ethenyl) lysine
Formula:	C9 H15 F N2 O4
SMILES:	N[CH](CCCCN=C(CF)C(O)=O)C(O)=O
InChi:	InChI=1S/C9H15FN2O4/c10-5-7(9(15)16)12-4-2-1-3-6(11)8(13)14/h6H,1-5,11H2,(H,13,14)(H,15,16)/b12-7+/t6-/m0/s1
Definition date:	2015-07-15
Last modified:	2024-09-27
Release date:	2015-11-18
Identifier:	(2S)-2-azanyl-6-[(Z)-(3-fluoranyl-1-oxidanyl-1-oxidanylidene-propan-2-ylidene)amino]hexanoic acid

L4F

L4F
Name:	2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate
Formula:	C41 H49 N7 O6 S
SMILES:	NC(=N)Nc1ccc(cc1)C(=O)OCCN2CCN(CC2)C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCc4ccccc4)CC[S](=O)(=O)c5ccccc5
InChi:	InChI=1S/C41H49N7O6S/c42-40(43)45-34-20-17-33(18-21-34)39(50)54-28-27-47-23-25-48(26-24-47)41(51)46-37(30-32-12-6-2-7-13-32)38(49)44-35(19-16-31-10-4-1-5-11-31)22-29-55(52,53)36-14-8-3-9-15-36/h1-15,17-18,20-21,35,37H,16,19,22-30H2,(H,44,49)(H,46,51)(H4,42,43,45)/t35-,37-/m0/s1
Definition date:	2022-11-10
Last modified:	2024-09-27
Release date:	2023-12-13
Identifier:	2-[4-[[(2~{S})-1-oxidanylidene-3-phenyl-1-[[(3~{S})-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]amino]propan-2-yl]carbamoyl]piperazin-1-yl]ethyl 4-carbamimidamidobenzoate

ZXM

ZXM
Name:	1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C11 H13 B N4 O5 S
SMILES:	O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2
InChi:	InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1
Definition date:	2014-07-15
Last modified:	2024-09-27
Release date:	2014-11-19
Identifier:	1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid

YTH

YTH
Name:	O-phosphono-L-allothreonine
Formula:	C4 H10 N O6 P
SMILES:	O=P(OC(C)C(N)C(=O)O)(O)O
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-/m0/s1
Definition date:	2014-10-07
Last modified:	2024-09-27
Release date:	2014-12-03
Identifier:	O-phosphono-L-allothreonine

JW3

JW3
Name:	(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid
Formula:	C12 H12 B N O4
SMILES:	O=C(c1cc(B(O)O)ccc1)NCc2occc2
InChi:	InChI=1S/C12H12BNO4/c15-12(14-8-11-5-2-6-18-11)9-3-1-4-10(7-9)13(16)17/h1-7,16-17H,8H2,(H,14,15)
Definition date:	2016-09-28
Last modified:	2024-09-27
Release date:	2017-01-11
Identifier:	(3-{[(furan-2-yl)methyl]carbamoyl}phenyl)boronic acid

JH1

JH1
Name:	1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide
Formula:	C13 H14 F N3 O
SMILES:	c1c(ccc(F)c1)CNC(c2cn(CC)nc2)=O
InChi:	InChI=1S/C13H14FN3O/c1-2-17-9-11(8-16-17)13(18)15-7-10-3-5-12(14)6-4-10/h3-6,8-9H,2,7H2,1H3,(H,15,18)
Definition date:	2018-09-10
Last modified:	2024-09-27
Release date:	2018-10-10
Identifier:	1-ethyl-N-[(4-fluorophenyl)methyl]-1H-pyrazole-4-carboxamide

INC

INC
Name:	2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER
Formula:	C9 H17 N O4
SMILES:	O=C(N(O)C(C(=O)OC)CC(C)C)C
InChi:	InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	methyl N-acetyl-N-hydroxy-D-leucinate

KAH

KAH
Name:	5-AMINO-4-HYDROXYHEXANOIC ACID
Formula:	C6 H13 N O3
SMILES:	O=C(O)CCC(O)C(N)C
InChi:	InChI=1S/C6H13NO3/c1-4(7)5(8)2-3-6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5-/m1/s1
Synonyms:	4-KETO-5-AMINO-HEXANOIC ACID
Definition date:	2001-07-09
Last modified:	2024-09-27
Identifier:	(4R,5R)-5-amino-4-hydroxyhexanoic acid

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