BioLiP

PDB

BioLiP

PDB CCD ID:

GA0

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O3

InChI:

InChI=1S/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m0/s1

InChIKey:

KCELZXZDIUJGNM-GUYCJALGSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[CH](NC(=O)CN)C(=O)N1CCC[CH]1C(=O)Nc2ccc3ccccc3c2
OpenEye OEToolkits 1.5.0	C[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc2ccc3ccccc3c2)NC(=O)CN
OpenEye OEToolkits 1.5.0	CC(C(=O)N1CCCC1C(=O)Nc2ccc3ccccc3c2)NC(=O)CN
CACTVS 3.341	C[C@H](NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)Nc2ccc3ccccc3c2
ACDLabs 10.04	O=C(Nc2cc1ccccc1cc2)C3N(C(=O)C(NC(=O)CN)C)CCC3

Name:

GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE;
GLYCYL-ALANYL-PROLINE-BETA-NAPHTHYLAMIDE

DrugBank:

DB07813

ZINC:

ZINC000053683227

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).