BioLiP

PDB

BioLiP

PDB CCD ID:

BPL

Number of entries in BioLiP:

Chemical formula:

C22 H16 N2 O

InChI:

InChI=1S/C22H16N2O/c1-23-22(25)24-21-17-8-3-2-7-15(17)16-11-9-13-5-4-6-14-10-12-18(21)20(16)19(13)14/h2-12H,1H3,(H2,23,24,25)

InChIKey:

BRZOCLVBOXAQBG-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CNC(=O)Nc1c2ccccc2c3ccc4cccc5c4c3c1cc5
ACDLabs 10.04	O=C(NC)Nc4c5c(c1ccc3c2c1c4ccc2ccc3)cccc5
CACTVS 3.341	CNC(=O)Nc1c2ccccc2c3ccc4cccc5ccc1c3c45

Name:

1-BENZO[A]PYREN-6-YL-3-METHYL-UREA;
6-[3-METHYLUREAYL]-BENZO[A]PYRENE

ZINC:

ZINC000033607674

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).