BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2E

Number of entries in BioLiP:

Chemical formula:

C25 H24 N4 O2

InChI:

InChI=1S/C25H24N4O2/c26-15-17-1-6-21-20(16-29-9-11-31-12-10-29)14-23(27-24(21)13-17)19-4-2-18(3-5-19)22-7-8-25(30)28-22/h1-6,13-14,22H,7-12,16H2,(H,28,30)/t22-/m1/s1

InChIKey:

MUVCLMZDXXUHRB-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1CC[C@@H](N1)c2ccc(cc2)c3cc(CN4CCOCC4)c5ccc(cc5n3)C#N
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc(c3ccc(cc3n2)C#N)CN4CCOCC4)C5CCC(=O)N5
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc(c3ccc(cc3n2)C#N)CN4CCOCC4)[C@H]5CCC(=O)N5
CACTVS 3.385	O=C1CC[CH](N1)c2ccc(cc2)c3cc(CN4CCOCC4)c5ccc(cc5n3)C#N
ACDLabs 12.01	O=C1CCC(N1)c1ccc(cc1)c1cc(CN2CCOCC2)c2ccc(C#N)cc2n1

Name:

4-[(morpholin-4-yl)methyl]-2-{4-[(2R)-5-oxopyrrolidin-2-yl]phenyl}quinoline-7-carbonitrile

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).