BioLiP

PDB

BioLiP

PDB CCD ID:

WEW

Number of entries in BioLiP:

Chemical formula:

C29 H31 Cl N2 O5

InChI:

InChI=1S/C29H31ClN2O5/c1-35-26-15-19(5-6-21(26)17-32-11-9-22(18-32)29(34)31-10-12-33)23-3-2-4-24(28(23)30)20-7-8-25-27(16-20)37-14-13-36-25/h2-8,15-16,22,33H,9-14,17-18H2,1H3,(H,31,34)/t22-/m1/s1

InChIKey:

PVCAFYFKPDWOQM-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(ccc1CN2CC[C@H](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5OCCOc5c4
CACTVS 3.385	COc1cc(ccc1CN2CC[CH](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5OCCOc5c4
OpenEye OEToolkits 2.0.7	COc1cc(ccc1CN2CCC(C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5c(c4)OCCO5
OpenEye OEToolkits 2.0.7	COc1cc(ccc1CN2CC[C@H](C2)C(=O)NCCO)c3cccc(c3Cl)c4ccc5c(c4)OCCO5

Name:

(3~{R})-1-[[4-[2-chloranyl-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]-2-methoxy-phenyl]methyl]-~{N}-(2-hydroxyethyl)pyrrolidine-3-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).