BAN

HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE

Created: 1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count1
Bond Count57
Aromatic Bond Count12
2D diagram of BAN
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Chemical Component Summary

NameHONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
Systematic Name (OpenEye OEToolkits)N-hydroxy-N'-[(2S)-1-[[2-[(4-nitrophenyl)amino]-2-oxo-ethyl]amino]-1-oxo-propan-2-yl]-2-(phenylmethyl)propanediamide
FormulaC21 H23 N5 O7
Molecular Weight457.437
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(Nc1ccc(cc1)[N+]([O-])=O)CNC(=O)C(NC(=O)C(C(=O)NO)Cc2ccccc2)C
SMILESCACTVS3.341C[CH](NC(=O)[CH](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O
SMILESOpenEye OEToolkits1.5.0CC(C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO
Canonical SMILESCACTVS3.341 C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO
InChIInChI1.03 InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1
InChIKeyInChI1.03 TZWQPWGUQCSKDW-GUYCJALGSA-N

Drug Info: DrugBank

DrugBank IDDB07434 
NameHONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE
Groups experimental
SynonymsHONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE

Drug Targets

NameTarget SequencePharmacological ActionActions
ThermolysinMKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLL...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 46937074