BioLiP

PDB

BioLiP

PDB CCD ID:

A1CLL

Number of entries in BioLiP:

Chemical formula:

C31 H39 N5 O

InChI:

InChI=1S/C31H39N5O/c1-23-20-26(9-13-32-23)29-7-4-25-8-10-31(37-30(25)24(29)2)11-14-35(15-12-31)22-27-5-6-28(21-33-27)36-18-16-34(3)17-19-36/h4-7,9,13,20-21H,8,10-12,14-19,22H2,1-3H3

InChIKey:

ZTGXWRPQUDBLTI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5ccc(cn5)N6CCN(CC6)C
CACTVS 3.385	CN1CCN(CC1)c2ccc(CN3CCC4(CC3)CCc5ccc(c(C)c5O4)c6ccnc(C)c6)nc2
ACDLabs 14.52	CN1CCN(CC1)c1ccc(nc1)CN1CCC2(CC1)CCc1ccc(c3ccnc(C)c3)c(C)c1O2

Name:

(7M)-8-methyl-1'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]methyl}-7-(2-methylpyridin-4-yl)-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).