SEQ2FUN

BioLiP

PDB CCD ID: U41
Number of entries in BioLiP: 2
Chemical formula: C21 H20 Cl F N2 O2
InChI: InChI=1S/C21H20ClFN2O2/c1-13(18(26)24-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)25-19(27)14-3-2-4-15(22)9-14/h2-9,13H,10-12H2,1H3,(H,24,26)(H,25,27)/t13-,20-,21+/m1/s1
InChIKey: ORFXTXYARYWSKK-PZVFOTJXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H](C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC(=O)c4cccc(c4)Cl
OpenEye OEToolkits 2.0.7CC(C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC(=O)c4cccc(c4)Cl
CACTVS 3.385C[C@H](C(=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cccc(Cl)c4
CACTVS 3.385C[CH](C(=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cccc(Cl)c4
ACDLabs 12.01C(=O)(c1cccc(c1)Cl)NC24CC(C2)(C(C(=O)Nc3ccc(cc3)F)C)C4
Name:3-chloro-N-(3-{(2S)-1-[(4-fluorophenyl)amino]-1-oxopropan-2-yl}bicyclo[1.1.1]pentan-1-yl)benzamide
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).