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BioLiP

PDB CCD ID: 3N5
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N O4
InChI: InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m1/s1
InChIKey: BSOYWTITVKXHLM-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N2c3ccccc3CC2C(=O)O
CACTVS 3.370OC(=O)[CH]1Cc2ccccc2N1C(=O)OCc3ccccc3
CACTVS 3.370OC(=O)[C@H]1Cc2ccccc2N1C(=O)OCc3ccccc3
ACDLabs 12.01O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3
OpenEye OEToolkits 1.7.0c1ccc(cc1)COC(=O)N2c3ccccc3C[C@@H]2C(=O)O
Name:(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
ChEMBL: CHEMBL551821
ZINC: ZINC000000158775
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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