19U/PRD_000591

1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide

Created: 2008-01-17
Last modified:  2012-01-11

19U/PRD_000591 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2ZFP.

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count2
Bond Count45
Aromatic Bond Count6
2D diagram of 19U
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Chemical Component Summary

Name1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
Systematic Name (OpenEye OEToolkits)(2S)-1-[(2R)-2-azanylbutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
FormulaC16 H22 Cl N3 O2
Molecular Weight323.818
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1cccc(Cl)c1)C2N(C(=O)C(N)CC)CCC2
SMILESCACTVS3.370CC[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2cccc(Cl)c2
SMILESOpenEye OEToolkits1.7.6CCC(C(=O)N1CCCC1C(=O)NCc2cccc(c2)Cl)N
Canonical SMILESCACTVS3.370 CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2cccc(Cl)c2
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cccc(c2)Cl)N
InChIInChI1.03 InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1
InChIKeyInChI1.03 OTYYXGRJXJFTCD-KGLIPLIRSA-N

Drug Info: DrugBank

DrugBank IDDB06878 
Name1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide
Groups experimental
Synonyms1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide

Drug Targets

NameTarget SequencePharmacological ActionActions
ProthrombinMAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...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 25113126
ChEMBL CHEMBL1198130