SEQ2FUN

BioLiP

PDB CCD ID: EN7
Number of entries in BioLiP: 1
Chemical formula: C28 H36 N4 O6
InChI: InChI=1S/C28H36N4O6/c1-12-7-15-8-16-11-32-18(22(31(16)4)20(15)24(34)26(12)37-5)9-17-21(19(32)10-30-28(36)14(3)29)25(35)27(38-6)13(2)23(17)33/h7,14,16,18-19,22,34H,8-11,29H2,1-6H3,(H,30,36)/t14-,16-,18-,19-,22-/m0/s1
InChIKey: AZDDAJXLYMVMAW-FKTFMUQYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1c(C)cc2C[CH]3CN4[CH](CC5=C([CH]4CNC(=O)[CH](C)N)C(=O)C(=C(C)C5=O)OC)[CH](N3C)c2c1O
CACTVS 3.385COc1c(C)cc2C[C@H]3CN4[C@@H](CC5=C([C@@H]4CNC(=O)[C@H](C)N)C(=O)C(=C(C)C5=O)OC)[C@H](N3C)c2c1O
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c1OC)O)C3C4CC5=C(C(N4CC(C2)N3C)CNC(=O)C(C)N)C(=O)C(=C(C5=O)C)OC
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c1OC)O)[C@@H]3[C@@H]4CC5=C([C@@H](N4CC(C2)N3C)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC
Name:Safracin A
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).