BioLiP

PDB

BioLiP

PDB CCD ID:

I0U

Number of entries in BioLiP:

Chemical formula:

C22 H25 Br N4 O2

InChI:

InChI=1S/C22H25BrN4O2/c1-14-9-17(13-25(3)22(14)29)21-24-19-10-18(23)6-7-20(19)27(21)12-16-5-4-8-26(11-16)15(2)28/h6-7,9-10,13,16H,4-5,8,11-12H2,1-3H3/t16-/m1/s1

InChIKey:

TWBOQOYETRQSEE-MRXNPFEDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[CH]4CCCN(C4)C(C)=O
OpenEye OEToolkits 2.0.7	CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2CC4CCCN(C4)C(=O)C)Br
OpenEye OEToolkits 2.0.7	CC1=CC(=CN(C1=O)C)c2nc3cc(ccc3n2C[C@@H]4CCCN(C4)C(=O)C)Br
CACTVS 3.385	CN1C=C(C=C(C)C1=O)c2nc3cc(Br)ccc3n2C[C@@H]4CCCN(C4)C(C)=O

Name:

5-[5-bromanyl-1-[[(3~{S})-1-ethanoylpiperidin-3-yl]methyl]benzimidazol-2-yl]-1,3-dimethyl-pyridin-2-one

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).