BioLiP

PDB

BioLiP

PDB CCD ID:

M8A

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O4

InChI:

InChI=1S/C22H24N2O4/c25-15-5-8-17-10-12-19(13-11-17)23-21(26)20-9-4-14-24(20)22(27)28-16-18-6-2-1-3-7-18/h1-3,6-7,10-13,15,20H,4-5,8-9,14,16H2,(H,23,26)/t20-/m1/s1

InChIKey:

ACUUWDZYZLDIFD-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)COC(=O)N2CCCC2C(=O)Nc3ccc(cc3)CCC=O
OpenEye OEToolkits 1.7.6	c1ccc(cc1)COC(=O)N2CCC[C@@H]2C(=O)Nc3ccc(cc3)CCC=O
CACTVS 3.385	O=CCCc1ccc(NC(=O)[CH]2CCCN2C(=O)OCc3ccccc3)cc1
CACTVS 3.385	O=CCCc1ccc(NC(=O)[C@H]2CCCN2C(=O)OCc3ccccc3)cc1
ACDLabs 12.01	O=CCCc1ccc(cc1)NC(=O)C3N(C(=O)OCc2ccccc2)CCC3

Name:

benzyl (2R)-2-{[4-(3-oxopropyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate

ZINC:

ZINC000263620226

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).