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BioLiP

PDB CCD ID: A1D55
Number of entries in BioLiP: 2
Chemical formula: C31 H28 N2 O7
InChI: InChI=1S/C31H28N2O7/c1-35-25-10-17(11-26(36-2)30(25)37-3)27-19-12-23-24(40-15-39-23)13-20(19)29(21-14-38-31(34)28(21)27)33-18-6-7-22-16(9-18)5-4-8-32-22/h4-13,21,27-29,33H,14-15H2,1-3H3/t21-,27+,28-,29+/m0/s1
InChIKey: CKAQZFBCKGLIQY-MHTDFPPDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)[CH](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26
CACTVS 3.385COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)OC5)Nc6ccc7c(c6)cccn7)OCO4
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@H]2C(=O)OC5)Nc6ccc7c(c6)cccn7)OCO4
Name:(5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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