BioLiP

PDB

BioLiP

PDB CCD ID:

05B

Number of entries in BioLiP:

Chemical formula:

C22 H21 N5 O3

InChI:

InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)

InChIKey:

QSDGMDKMSSYMKU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C3c1cc(nc1C2(CCNCC2)CN3)c4nc(ncc4)c5ccc6OCOc6c5
CACTVS 3.370	O=C1NCC2(CCNCC2)c3[nH]c(cc13)c4ccnc(n4)c5ccc6OCOc6c5
OpenEye OEToolkits 1.7.0	c1cc2c(cc1c3nccc(n3)c4cc5c([nH]4)C6(CCNCC6)CNC5=O)OCO2

Name:

2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one

ChEMBL:

CHEMBL1738702

ZINC:

ZINC000066156777

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).