BioLiP

PDB

BioLiP

PDB CCD ID:

A1CLO

Number of entries in BioLiP:

Chemical formula:

C29 H31 N5 O

InChI:

InChI=1S/C29H31N5O/c1-20-18-23(9-14-30-20)25-7-6-22-8-11-29(35-28(22)21(25)2)12-16-34(17-13-29)19-24-4-3-5-26(32-24)27-10-15-31-33-27/h3-7,9-10,14-15,18H,8,11-13,16-17,19H2,1-2H3,(H,31,33)

InChIKey:

JXRJHYKIUAGFBT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5cccc(n5)c6ccn[nH]6
ACDLabs 14.52	Cc1nccc(c1)c1ccc2CCC3(CCN(CC3)Cc3cccc(n3)c3ccn[NH]3)Oc2c1C
CACTVS 3.385	Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5cccc(n5)c6[nH]ncc6)Oc3c2C

Name:

(7M)-8-methyl-7-(2-methylpyridin-4-yl)-1'-{[(6P)-6-(1H-pyrazol-5-yl)pyridin-2-yl]methyl}-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidine]

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).