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BioLiP

PDB CCD ID: MX9
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N O4
InChI: InChI=1S/C17H15NO4/c1-10-4-2-5-11(8-10)9-22-17(21)13-7-3-6-12-14(13)18-16(20)15(12)19/h2-8,15,19H,9H2,1H3,(H,18,20)/t15-/m1/s1
InChIKey: BWTXNZHOZOMCDB-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1)COC(=O)c2cccc3c2NC(=O)C3O
OpenEye OEToolkits 2.0.7Cc1cccc(c1)COC(=O)c2cccc3c2NC(=O)[C@@H]3O
ACDLabs 12.01Cc1cccc(c1)COC(=O)c1cccc2c1NC(=O)C2O
CACTVS 3.385Cc1cccc(COC(=O)c2cccc3[CH](O)C(=O)Nc23)c1
CACTVS 3.385Cc1cccc(COC(=O)c2cccc3[C@@H](O)C(=O)Nc23)c1
Name:(3-methylphenyl)methyl (3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indole-7-carboxylate
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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