BioLiP

PDB

BioLiP

PDB CCD ID:

45R

Number of entries in BioLiP:

Chemical formula:

C21 H23 N4 O2

InChI:

InChI=1S/C21H22N4O2/c1-27-20-11-15(17-12-23-24-13-17)3-5-19(20)21(26)25-18-4-2-14-6-8-22-9-7-16(14)10-18/h2-5,10-13,22H,6-9H2,1H3,(H,23,24)(H,25,26)/p+1

InChIKey:

GMZCYCKIXQZORP-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1cc(ccc1C(=O)Nc2ccc3c(c2)CC[NH2+]CC3)c4c[nH]nc4
CACTVS 3.385	COc1cc(ccc1C(=O)Nc2ccc3CC[NH2+]CCc3c2)c4c[nH]nc4
ACDLabs 12.01	O=C(c2c(OC)cc(c1cnnc1)cc2)Nc3cc4c(cc3)CC[NH2+]CC4

Name:

7-{[2-methoxy-4-(1H-pyrazol-4-yl)benzoyl]amino}-2,3,4,5-tetrahydro-1H-3-benzazepinium

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).