SEQ2FUN

BioLiP

PDB CCD ID: E7A
Number of entries in BioLiP: 3
Chemical formula: C23 H36 N2 O5
InChI: InChI=1S/C23H36N2O5/c1-16-9-7-5-4-6-8-10-30-19-13-17(12-18(14-19)23(29)25(2)3)22(28)24-20(11-16)21(27)15-26/h12-14,16,20-21,26-27H,4-11,15H2,1-3H3,(H,24,28)/t16-,20+,21+/m1/s1
InChIKey: FIDGRIKGIUHGAW-CZAAIQMYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[CH](C1)[CH](O)CO
OpenEye OEToolkits 2.0.6CC1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)NC(C1)C(CO)O
CACTVS 3.385C[C@@H]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C@@H](C1)[C@@H](O)CO
ACDLabs 12.01C(C(C1CC(CCCCCCCOc2cc(C(N1)=O)cc(c2)C(=O)N(C)C)C)O)O
OpenEye OEToolkits 2.0.6C[C@@H]1CCCCCCCOc2cc(cc(c2)C(=O)N(C)C)C(=O)N[C@@H](C1)[C@H](CO)O
Name:(10R,12S)-12-[(1R)-1,2-dihydroxyethyl]-N,N,10-trimethyl-14-oxo-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(19),15,17-triene-17-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).