BioLiP

PDB

BioLiP

PDB CCD ID:

A1AIE

Number of entries in BioLiP:

Chemical formula:

C24 H23 N3 O2 S

InChI:

InChI=1S/C24H23N3O2S/c1-15(2)29-17-8-6-16(7-9-17)24(28)27-21-5-3-4-20-19(12-13-26-23(20)21)22-11-10-18(14-25)30-22/h3-13,15H,14,25H2,1-2H3,(H,27,28)

InChIKey:

ZHPRIQJGWCNUFC-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	NCc1ccc(s1)c1ccnc2c1cccc2NC(=O)c1ccc(OC(C)C)cc1
OpenEye OEToolkits 2.0.7	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4ccc(s4)CN
CACTVS 3.385	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4sc(CN)cc4

Name:

N-{(4M)-4-[5-(aminomethyl)thiophen-2-yl]quinolin-8-yl}-4-[(propan-2-yl)oxy]benzamide

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).