SEQ2FUN

BioLiP

PDB CCD ID: LVX
Number of entries in BioLiP: 1
Chemical formula: C25 H32 F2 N4 O5 S
InChI: InChI=1S/C25H32F2N4O5S/c1-36-15-19(31-22(33)17-8-5-9-25(26,27)13-17)23(34)30-18(12-16-6-3-2-4-7-16)21(32)24(35)29-14-20-28-10-11-37-20/h2-4,6-7,10-11,17-19,21,32H,5,8-9,12-15H2,1H3,(H,29,35)(H,30,34)(H,31,33)/t17-,18-,19-,21+/m1/s1
InChIKey: PYEYIJGOSSTTFY-XCJLJZCSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[CH](NC(=O)[CH]1CCCC(F)(F)C1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)NCc3sccn3
CACTVS 3.385COC[C@@H](NC(=O)[C@@H]1CCCC(F)(F)C1)C(=O)N[C@H](Cc2ccccc2)[C@H](O)C(=O)NCc3sccn3
OpenEye OEToolkits 2.0.7COC[C@H](C(=O)N[C@H](Cc1ccccc1)[C@@H](C(=O)NCc2nccs2)O)NC(=O)[C@@H]3CCCC(C3)(F)F
OpenEye OEToolkits 2.0.7COCC(C(=O)NC(Cc1ccccc1)C(C(=O)NCc2nccs2)O)NC(=O)C3CCCC(C3)(F)F
Name:(1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide
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).