BioLiP

PDB

BioLiP

PDB CCD ID:

L0E

Number of entries in BioLiP:

Chemical formula:

C22 H24 N7 O2

InChI:

InChI=1S/C22H23N7O2/c30-22(24-16-4-2-1-3-5-16)27-19-13-23-28-20(19)21-25-17-7-6-15(12-18(17)26-21)14-29-8-10-31-11-9-29/h1-7,12-13H,8-11,14H2,(H,23,28)(H,25,26)(H2,24,27,30)/p+1

InChIKey:

SOTHNRIRXPUQEZ-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.341	O=C(Nc1ccccc1)Nc2c[nH]nc2c3[nH]c4ccc(C[NH]5CCOCC5)cc4n3
OpenEye OEToolkits 1.5.0	c1ccc(cc1)NC(=O)Nc2c[nH]nc2c3[nH]c4ccc(cc4n3)C[NH]5CCOCC5

Name:

4-[(2-{4-[(PHENYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-5-YL)METHYL]MORPHOLIN-4-IUM

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).