64U/PRD_000610

3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

Created:	2008-07-23
Last modified:	2021-03-01

64U/PRD_000610 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3DUX.

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	2
Bond Count	59
Aromatic Bond Count	6

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Chemical Component Summary
Name	3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
Synonyms	(2S)-1-((2R)-2-amino-3-cyclohexyl-propanoyl)-N-((3-chlorophenyl)methyl)pyrrolidine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	(2S)-1-[(2R)-2-azanyl-3-cyclohexyl-propanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide
Formula	C₂₁ H₃₀ Cl N₃ O₂
Molecular Weight	391.935
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCc1cccc(Cl)c1)C3N(C(=O)C(N)CC2CCCCC2)CCC3
SMILES	CACTVS	3.370	N[CH](CC1CCCCC1)C(=O)N2CCC[CH]2C(=O)NCc3cccc(Cl)c3
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)Cl)CNC(=O)C2CCCN2C(=O)C(CC3CCCCC3)N
Canonical SMILES	CACTVS	3.370	N[C@H](CC1CCCCC1)C(=O)N2CCC[C@H]2C(=O)NCc3cccc(Cl)c3
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)Cl)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)N
InChI	InChI	1.03	InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
InChIKey	InChI	1.03	JGFCNVHEEMBVJG-MOPGFXCFSA-N

Drug Info: DrugBank

DrugBank ID	DB07190
Name	3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide
Groups	experimental
Synonyms	3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Prothrombin	MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...	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