BioLiP

PDB

BioLiP

PDB CCD ID:

85Q

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl2 N2 O2

InChI:

InChI=1S/C19H18Cl2N2O2/c20-11-18(24)23-12-14(13-5-2-1-3-6-13)9-17(23)19(25)22-16-8-4-7-15(21)10-16/h1-8,10,14,17H,9,11-12H2,(H,22,25)/t14-,17+/m0/s1

InChIKey:

WELUOUAMWVTFIH-WMLDXEAASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@H]2C[C@@H](N(C2)C(=O)CCl)C(=O)Nc3cccc(c3)Cl
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2CC(N(C2)C(=O)CCl)C(=O)Nc3cccc(c3)Cl
CACTVS 3.385	ClCC(=O)N1C[C@H](C[C@@H]1C(=O)Nc2cccc(Cl)c2)c3ccccc3
CACTVS 3.385	ClCC(=O)N1C[CH](C[CH]1C(=O)Nc2cccc(Cl)c2)c3ccccc3

Name:

(2R,4R)-1-(2-chloranylethanoyl)-N-(3-chlorophenyl)-4-phenyl-pyrrolidine-2-carboxamide

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).