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BioLiP

PDB CCD ID: NMI
Number of entries in BioLiP: 1
Chemical formula: C12 H13 N O2
InChI: InChI=1S/C12H13NO2/c1-13-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13/h2-5,8H,6-7H2,1H3,(H,14,15)
InChIKey: VVKVBQDZJLGAFG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCc2c1ccccc1n(c2)C
OpenEye OEToolkits 1.9.2Cn1cc(c2c1cccc2)CCC(=O)O
CACTVS 3.385Cn1cc(CCC(O)=O)c2ccccc12
Name:3-(1-methyl-1H-indol-3-yl)propanoic acid
ZINC: ZINC000000873830
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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