BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASN

Number of entries in BioLiP:

Chemical formula:

C31 H34 N2 O3

InChI:

InChI=1S/C31H34N2O3/c1-2-16-32-19-22(20-32)21-36-27-11-8-23(9-12-27)29-28-13-10-26(34)17-25(28)18-31(14-15-31)33(29)30(35)24-6-4-3-5-7-24/h3-13,17,22,29,34H,2,14-16,18-21H2,1H3/t29-/m1/s1

InChIKey:

LOIMCQIANZASAV-GDLZYMKVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCN1CC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
CACTVS 3.385	CCCN1CC(COc2ccc(cc2)[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
CACTVS 3.385	CCCN1CC(COc2ccc(cc2)[CH]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1
OpenEye OEToolkits 2.0.7	CCCN1CC(C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C(=O)c6ccccc6)CC5)O
ACDLabs 12.01	CCCN1CC(C1)COc1ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1

Name:

[(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)methoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone

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).