SEQ2FUN

BioLiP

PDB CCD ID: D8E
Number of entries in BioLiP: 1
Chemical formula: C26 H34 F N5 O6
InChI: InChI=1S/C26H34FN5O6/c1-16-13-22(31-38-16)26(37)29-20-5-3-4-12-32(2)23(34)11-10-19(15-33)28-25(36)21(30-24(20)35)14-17-6-8-18(27)9-7-17/h6-9,13,19-21,33H,3-5,10-12,14-15H2,1-2H3,(H,28,36)(H,29,37)(H,30,35)/t19-,20-,21-/m0/s1
InChIKey: NMKVYCKPYPCEGS-ACRUOGEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)NC2CCCCN(C(=O)CCC(NC(=O)C(NC2=O)Cc3ccc(cc3)F)CO)C
CACTVS 3.385CN1CCCC[C@H](NC(=O)c2cc(C)on2)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@H](CO)CCC1=O
CACTVS 3.385CN1CCCC[CH](NC(=O)c2cc(C)on2)C(=O)N[CH](Cc3ccc(F)cc3)C(=O)N[CH](CO)CCC1=O
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)N[C@H]2CCCCN(C(=O)CC[C@H](NC(=O)[C@@H](NC2=O)Cc3ccc(cc3)F)CO)C
Name:~{N}-[(2~{S},5~{S},14~{S})-2-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-9-methyl-3,8,15-tris(oxidanylidene)-1,4,9-triazacyclopentadec-14-yl]-5-methyl-1,2-oxazole-3-carboxamide;
LIPID FRAGMENT
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).