BioLiP

PDB

BioLiP

PDB CCD ID:

A1IAS

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O2

InChI:

InChI=1S/C19H20N4O2/c24-19-9-8-14(23-18(19)13-22-25)5-3-4-11-20-17-10-12-21-16-7-2-1-6-15(16)17/h1-2,6-10,12-13,24-25H,3-5,11H2,(H,20,21)

InChIKey:

QBVIYHCPRAHKBD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)/C=N\O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)C=NO)O
CACTVS 3.385	O\N=C/c1nc(CCCCNc2ccnc3ccccc23)ccc1O
CACTVS 3.385	ON=Cc1nc(CCCCNc2ccnc3ccccc23)ccc1O

Name:

2-[(~{Z})-hydroxyiminomethyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-ol

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).