BioLiP

PDB

BioLiP

PDB CCD ID:

QKE

Number of entries in BioLiP:

Chemical formula:

C19 H22 Cl N3 O3

InChI:

InChI=1S/C19H22ClN3O3/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1

InChIKey:

XGOKTDLKXWDHGQ-CVEARBPZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3oc(Cl)cc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccc(o3)Cl)N
CACTVS 3.385	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3oc(Cl)cc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccc(o3)Cl)N

Name:

(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylfuran-2-yl)methyl]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).