SEQ2FUN

BioLiP

PDB CCD ID: A1JN7
Number of entries in BioLiP: 2
Chemical formula: C27 H32 O8
InChI: InChI=1S/C27H32O8/c1-12-23(34-13(2)28)21-14-9-18-26(5)8-7-19(30)25(3,4)17(26)11-20(31)27(18,6)35-16(14)10-15(29)22(21)24(32)33-12/h7-8,10,12,17-18,20,23,29,31H,9,11H2,1-6H3/t12-,17+,18+,20+,23+,26+,27-/m1/s1
InChIKey: DYQKBALSPZQWQD-FWEFFTEASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1OC(=O)c2c(O)cc3O[C]4(C)[CH](O)C[CH]5C(C)(C)C(=O)C=C[C]5(C)[CH]4Cc3c2[CH]1OC(C)=O
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H](c2c3c(cc(c2C(=O)O1)O)O[C@@]4([C@@H](C3)[C@]5(C=CC(=O)C([C@@H]5C[C@@H]4O)(C)C)C)C)OC(=O)C
OpenEye OEToolkits 2.0.7CC1C(c2c3c(cc(c2C(=O)O1)O)OC4(C(C3)C5(C=CC(=O)C(C5CC4O)(C)C)C)C)OC(=O)C
CACTVS 3.385C[C@H]1OC(=O)c2c(O)cc3O[C@@]4(C)[C@@H](O)C[C@H]5C(C)(C)C(=O)C=C[C@]5(C)[C@@H]4Cc3c2[C@H]1OC(C)=O
Name:Chrodrimanin B
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).