BioLiP

PDB

BioLiP

PDB CCD ID:

RN2

Number of entries in BioLiP:

Chemical formula:

C20 H32 N2 O4

InChI:

InChI=1S/C20H32N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,15,17-18,23H,4-5,11-14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1

InChIKey:

JDNZSBPOIODDLU-ROUUACIJSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCC[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CCCC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
OpenEye OEToolkits 2.0.7	CCCCC(CO)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1

Name:

Calpeptin

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).