BioLiP

PDB

BioLiP

PDB CCD ID:

JY9

Number of entries in BioLiP:

Chemical formula:

C27 H31 N4 O5 P

InChI:

InChI=1S/C27H31N4O5P/c28-17-20-7-3-9-22-19(6-1-2-15-36-37(34)35)16-24(30-25(20)22)27(33)31-23-12-11-18(8-5-14-32)21-10-4-13-29-26(21)23/h3-4,7,9-13,16,32,34-35H,1-2,5-6,8,14-15,17,28H2,(H,31,33)

InChIKey:

BOKZCLFXARXCEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NCc1cccc2c(CCCCOP(O)O)cc(nc12)C(=O)Nc3ccc(CCCO)c4cccnc34
OpenEye OEToolkits 2.0.7	c1cc(c2c(c1)c(cc(n2)C(=O)Nc3ccc(c4c3nccc4)CCCO)CCCCOP(O)O)CN

Name:

4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite

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).