BioLiP

PDB

BioLiP

PDB CCD ID:

A1ECE

Number of entries in BioLiP:

Chemical formula:

C32 H26 N4 O2

InChI:

InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)

InChIKey:

IKENVDNFQMCRTR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1[nH]c2c(n1)-c3ccccc3N(CC2)C(=O)c4ccc(cc4)NC(=O)c5ccccc5c6ccccc6
CACTVS 3.385	Cc1[nH]c2CCN(C(=O)c3ccc(NC(=O)c4ccccc4c5ccccc5)cc3)c6ccccc6c2n1

Name:

Conivaptan;
N-[4-[(2-methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepin-6-yl)carbonyl]phenyl]-2-phenyl-benzamide

ChEMBL:

CHEMBL1755

DrugBank:

DB00872

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).