BioLiP

PDB

BioLiP

PDB CCD ID:

L0I

Number of entries in BioLiP:

Chemical formula:

C19 H24 N7 O2

InChI:

InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1

InChIKey:

LOLPPWBBNUVNQZ-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NC1CC1)Nc2cnnc2c4nc3ccc(cc3n4)C[NH+]5CCOCC5
OpenEye OEToolkits 1.5.0	c1cc2c(cc1C[NH+]3CCOCC3)[nH]c(n2)c4c(c[nH]n4)NC(=O)NC5CC5
CACTVS 3.341	O=C(NC1CC1)Nc2c[nH]nc2c3[nH]c4cc(C[NH+]5CCOCC5)ccc4n3

Name:

4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

DrugBank:

DB08067

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).