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BioLiP

PDB CCD ID: I1A
Number of entries in BioLiP: 1
Chemical formula: C23 H29 N O6
InChI: InChI=1S/C23H29NO6/c1-8-13-23(19(25)28-6,20(26)29-7)14-17-15(2)24(21(27)30-22(3,4)5)18-12-10-9-11-16(17)18/h8-12H,1,13-14H2,2-7H3
InChIKey: VQJBZVFHBQAIGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC(=O)C(CC=C)(Cc1c(C)n(C(=O)OC(C)(C)C)c2ccccc12)C(=O)OC
OpenEye OEToolkits 2.0.7Cc1c(c2ccccc2n1C(=O)OC(C)(C)C)CC(CC=C)(C(=O)OC)C(=O)OC
Name:dimethyl 2-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-2-prop-2-enyl-propanedioate
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)(download the PDF file).
  • 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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