SEQ2FUN

BioLiP

PDB CCD ID: A1AQZ
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N O6
InChI: InChI=1S/C18H21NO6/c1-7-6-10(20)8(2)14-11(7)17(23)19-12-9(3)13(21)15(22)18(4,24-5)16(12)25-14/h6,15-16,20,22H,1-5H3,(H,19,23)/t15-,16+,18+/m1/s1
InChIKey: RSOUMUSKPLQSCG-RYRKJORJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[C@@]1(C)[C@H](O)C(=O)C(=C2NC(=O)c3c(C)cc(O)c(C)c3O[C@H]12)C
ACDLabs 12.01Cc1cc(O)c(C)c2OC3C(NC(=O)c12)=C(C)C(=O)C(O)C3(C)OC
CACTVS 3.385CO[C]1(C)[CH](O)C(=O)C(=C2NC(=O)c3c(C)cc(O)c(C)c3O[CH]12)C
OpenEye OEToolkits 2.0.7Cc1cc(c(c2c1C(=O)NC3=C(C(=O)[C@H]([C@]([C@H]3O2)(C)OC)O)C)C)O
OpenEye OEToolkits 2.0.7Cc1cc(c(c2c1C(=O)NC3=C(C(=O)C(C(C3O2)(C)OC)O)C)C)O
Name:(5aS,6S,7S)-3,7-dihydroxy-6-methoxy-1,4,6,9-tetramethyl-6,7-dihydrodibenzo[b,f][1,4]oxazepine-8,11(5aH,10H)-dione;
XC208
ChEMBL: CHEMBL5595148
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).