BioLiP

PDB

BioLiP

PDB CCD ID:

HIN

Number of entries in BioLiP:

Chemical formula:

C16 H21 Cl N2 O3

InChI:

InChI=1S/C16H21ClN2O3/c1-11(18-12(2)20)16(22)19-14(15(21)8-9-17)10-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,14-/m0/s1

InChIKey:

WABWAIGLGFELMI-FZMZJTMJSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	ClCCC(=O)C(NC(=O)C(NC(=O)C)C)Cc1ccccc1
OpenEye OEToolkits 1.5.0	C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl)NC(=O)C
CACTVS 3.341	C[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)CCCl
OpenEye OEToolkits 1.5.0	CC(C(=O)NC(Cc1ccccc1)C(=O)CCCl)NC(=O)C
CACTVS 3.341	C[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)C(=O)CCCl

Name:

(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYLALANYL-CHLOROETHYLKETONE

DrugBank:

DB07899

ZINC:

ZINC000008239025

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).