SEQ2FUN

BioLiP

PDB CCD ID: E8T
Number of entries in BioLiP: 2
Chemical formula: C29 H40 N2 O5
InChI: InChI=1S/C29H40N2O5/c1-3-16-12-18-13-20-19-6-4-8-24(34)30-11-5-7-21-28(35)27(29(36)31-21)22(32)10-9-17(19)14-23(33)26(20)25(18)15(16)2/h4,8-10,15-21,23,25-26,32-33H,3,5-7,11-14H2,1-2H3,(H,30,34)(H,31,36)/b8-4-,10-9+,27-22-/t15-,16+,17+,18+,19-,20+,21-,23-,25+,26-/m0/s1
InChIKey: OISJWCVQNCEVJJ-CRQYIVFNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC1CC2CC3C4CC=CC(=O)NCCCC5C(=O)C(=C(C=CC4CC(C3C2C1C)O)O)C(=O)N5
OpenEye OEToolkits 2.0.7CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C/C=C\C(=O)NCCC[C@H]5C(=O)/C(=C(\C=C\[C@@H]4C[C@@H]([C@H]3[C@@H]2[C@H]1C)O)/O)/C(=O)N5
CACTVS 3.385CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCCC[CH]5NC(=O)C(=C(O)C=C[CH]4C[CH](O)[CH]3[CH]2[CH]1C)C5=O
CACTVS 3.385CC[C@@H]1C[C@@H]2C[C@@H]3[C@H]4C\C=C/C(=O)NCCC[C@@H]5NC(=O)\C(=C(O)\C=C\[C@@H]4C[C@H](O)[C@H]3[C@@H]2[C@H]1C)C5=O
Name:(1Z,3E,5S,7S,8R,9S,10S,11R,13R,15R,16S,18Z,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-20,27,28-trione;
10-epi-deOH-HSAF
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).