BioLiP

PDB

BioLiP

PDB CCD ID:

L1S

Number of entries in BioLiP:

Chemical formula:

C25 H23 N7 O4

InChI:

InChI=1S/C25H23N7O4/c1-36-24(35)17-13-27-25(28-14-17)32-11-9-31(10-12-32)23(34)16-7-5-15(6-8-16)22-29-19-4-2-3-18(21(26)33)20(19)30-22/h2-8,13-14H,9-12H2,1H3,(H2,26,33)(H,29,30)

InChIKey:

ASPUHGRKEUIGTD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(c5c4nc(c3ccc(C(N2CCN(c1ncc(cn1)C(OC)=O)CC2)=O)cc3)nc4ccc5)N
OpenEye OEToolkits 2.0.7	COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5n4)C(=O)N
CACTVS 3.385	COC(=O)c1cnc(nc1)N2CCN(CC2)C(=O)c3ccc(cc3)c4[nH]c5c(cccc5C(N)=O)n4

Name:

methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate

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).