SEQ2FUN

BioLiP

PDB CCD ID: A1MBL
Number of entries in BioLiP: 1
Chemical formula: C23 H23 F2 N5 O2 S
InChI: InChI=1S/C23H23F2N5O2S/c1-15(31)30(18-4-2-16(3-5-18)20-8-11-28-33-20)21(19-14-26-12-13-27-19)22(32)29-17-6-9-23(24,25)10-7-17/h2-5,8,11-14,17,21H,6-7,9-10H2,1H3,(H,29,32)/t21-/m1/s1
InChIKey: XBLRWHTTYHELQM-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N(c1ccc(cc1)c2ccns2)C(c3cnccn3)C(=O)NC4CCC(CC4)(F)F
CACTVS 3.385CC(=O)N([CH](C(=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4
OpenEye OEToolkits 2.0.7CC(=O)N(c1ccc(cc1)c2ccns2)[C@H](c3cnccn3)C(=O)NC4CCC(CC4)(F)F
CACTVS 3.385CC(=O)N([C@@H](C(=O)NC1CCC(F)(F)CC1)c2cnccn2)c3ccc(cc3)c4sncc4
Name:(2~{R})-~{N}-[4,4-bis(fluoranyl)cyclohexyl]-2-[ethanoyl-[4-(1,2-thiazol-5-yl)phenyl]amino]-2-pyrazin-2-yl-ethanamide
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).