BioLiP

PDB

BioLiP

PDB CCD ID:

A1I92

Number of entries in BioLiP:

Chemical formula:

C34 H35 N5 O4

InChI:

InChI=1S/C34H35N5O4/c1-43-31-7-3-2-6-26(31)24-10-8-23(9-11-24)21-35-19-15-32(40)37-16-4-5-17-38-33-28-14-18-36-22-29(28)27-13-12-25(34(41)42)20-30(27)39-33/h2-3,6-14,18,20,22,35H,4-5,15-17,19,21H2,1H3,(H,37,40)(H,38,39)(H,41,42)

InChIKey:

MLRACBBMQSUECU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccccc1c2ccc(CNCCC(=O)NCCCCNc3nc4cc(ccc4c5cnccc35)C(O)=O)cc2
OpenEye OEToolkits 2.0.7	COc1ccccc1c2ccc(cc2)CNCCC(=O)NCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O

Name:

5-[4-[3-[[4-(2-methoxyphenyl)phenyl]methylamino]propanoylamino]butylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

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).