BioLiP

PDB

BioLiP

PDB CCD ID:

J4R

Number of entries in BioLiP:

Chemical formula:

C23 H27 N7 O

InChI:

InChI=1S/C23H27N7O/c1-14-20(15(2)31)21(16-12-24-29(4)13-16)22(25-14)23-26-18-6-5-17(11-19(18)27-23)30-9-7-28(3)8-10-30/h5-6,11-13,25H,7-10H2,1-4H3,(H,26,27)

InChIKey:

RWHIEFHJMQOKMA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5cnn(C)c5
OpenEye OEToolkits 2.0.7	Cc1c(c(c([nH]1)c2[nH]c3cc(ccc3n2)N4CCN(CC4)C)c5cnn(c5)C)C(=O)C

Name:

1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-(1-methylpyrazol-4-yl)-1H-pyrrol-3-yl]ethanone

ChEMBL:

CHEMBL5195019

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).