BioLiP

PDB

BioLiP

PDB CCD ID:

LF1

Number of entries in BioLiP:

Chemical formula:

C22 H27 N5 O3

InChI:

InChI=1S/C22H27N5O3/c1-14-13-23-9-10-27(14)17-12-19-18(25(2)22(29)26(19)3)11-16(17)24-21(28)15-7-5-6-8-20(15)30-4/h5-8,11-12,14,23H,9-10,13H2,1-4H3,(H,24,28)/t14-/m1/s1

InChIKey:

FQWDVNSBYDXPIO-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1CNCCN1c2cc3c(cc2NC(=O)c4ccccc4OC)N(C(=O)N3C)C
CACTVS 3.385	COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCNC[C@H]4C
CACTVS 3.385	COc1ccccc1C(=O)Nc2cc3N(C)C(=O)N(C)c3cc2N4CCNC[CH]4C
OpenEye OEToolkits 1.7.6	C[C@@H]1CNCCN1c2cc3c(cc2NC(=O)c4ccccc4OC)N(C(=O)N3C)C

Name:

N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxidanylidene-benzimidazol-5-yl]-2-methoxy-benzamide

ChEMBL:

CHEMBL3828191

ZINC:

ZINC000575623806

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).