SEQ2FUN

BioLiP

PDB CCD ID: 8HT
Number of entries in BioLiP: 1
Chemical formula: C26 H26 F N5 O
InChI: InChI=1S/C26H26FN5O/c27-17-24(28)29-16-6-11-23(25-30-21-9-4-5-10-22(21)31-25)32-26(33)20-14-12-19(13-15-20)18-7-2-1-3-8-18/h1-5,7-10,12-15,23H,6,11,16-17H2,(H2,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKey: YLSHDLCSANAKPH-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2ccc(cc2)C(=O)NC(CCCNC(=N)CF)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.6[H]/N=C(\CF)/NCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3ccc(cc3)c4ccccc4
CACTVS 3.385FCC(=N)NCCC[CH](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3
CACTVS 3.385FCC(=N)NCCC[C@H](NC(=O)c1ccc(cc1)c2ccccc2)c3[nH]c4ccccc4n3
Name:~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)-4-(2-fluoranylethanimidoylamino)butyl]-4-phenyl-benzamide
ChEMBL: CHEMBL4216140
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).