SEQ2FUN

BioLiP

PDB CCD ID: JVH
Number of entries in BioLiP: 1
Chemical formula: C23 H27 N3 O5
InChI: InChI=1S/C23H27N3O5/c27-17-10-31-18-7-16(17)25-15-4-1-11(5-14(15)18)8-24-19(28)9-26-22(29)20-12-2-3-13(6-12)21(20)23(26)30/h1,4-5,12-13,16-18,20-21,25,27H,2-3,6-10H2,(H,24,28)/t12-,13+,16-,17-,18-,20+,21-/m1/s1
InChIKey: BOGJVTQQRCPUBE-MZBUVPGESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1CNC(=O)CN3C(=O)C4C5CCC(C5)C4C3=O)C6CC(N2)C(CO6)O
CACTVS 3.385O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CNC(=O)CN4C(=O)[C@@H]5[C@H]6CC[C@H](C6)[C@@H]5C4=O)cc23
OpenEye OEToolkits 2.0.7c1cc2c(cc1CNC(=O)CN3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@H]4C3=O)[C@H]6C[C@@H](N2)[C@@H](CO6)O
CACTVS 3.385O[CH]1CO[CH]2C[CH]1Nc3ccc(CNC(=O)CN4C(=O)[CH]5[CH]6CC[CH](C6)[CH]5C4=O)cc23
Name: 2-(exo-3,5-Dioxo-4-aza-tricyclo[5.2.1.02,6]dec-4-yl)-N-((1R,9R,10S)-10-hydroxy-12-oxa-8-aza-tricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ylmethyl)-acetamide
ChEMBL: CHEMBL4547673
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).