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BioLiP

PDB CCD ID: G2E
Number of entries in BioLiP: 1
Chemical formula: C21 H21 N O4
InChI: InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1
InChIKey: PHMRUZIIERITEP-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCN1c2ccccc2C3(C1=O)COc4c3cc5c(c4)OCO5
CACTVS 3.385CCCCCN1C(=O)[C]2(COc3cc4OCOc4cc23)c5ccccc15
OpenEye OEToolkits 2.0.7CCCCCN1c2ccccc2[C@]3(C1=O)COc4c3cc5c(c4)OCO5
CACTVS 3.385CCCCCN1C(=O)[C@]2(COc3cc4OCOc4cc23)c5ccccc15
Name:(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
ZINC: ZINC000068268003
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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