BioLiP

PDB

BioLiP

PDB CCD ID:

MKA

Number of entries in BioLiP:

Chemical formula:

C22 H25 F N4 O2

InChI:

InChI=1S/C22H25FN4O2/c1-15(24-21(28)16-6-8-17(23)9-7-16)14-26-12-10-18(11-13-26)27-20-5-3-2-4-19(20)25-22(27)29/h2-9,15,18H,10-14H2,1H3,(H,24,28)(H,25,29)/t15-/m0/s1

InChIKey:

KKKBWVASRHMJPO-HNNXBMFYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4ccc3c(N(C2CCN(CC(C)NC(=O)c1ccc(cc1)F)CC2)C(=O)N3)c4
OpenEye OEToolkits 2.0.7	CC(CN1CCC(CC1)N2c3ccccc3NC2=O)NC(=O)c4ccc(cc4)F
CACTVS 3.385	C[CH](CN1CCC(CC1)N2C(=O)Nc3ccccc23)NC(=O)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7	C[C@@H](CN1CCC(CC1)N2c3ccccc3NC2=O)NC(=O)c4ccc(cc4)F
CACTVS 3.385	C[C@@H](CN1CCC(CC1)N2C(=O)Nc3ccccc23)NC(=O)c4ccc(F)cc4

Name:

4-fluoro-N-{(2S)-1-[4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl}benzamide

ChEMBL:

CHEMBL5078848

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).