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BioLiP

PDB CCD ID: A1LWG
Number of entries in BioLiP: 6
Chemical formula: C13 H16 N2 O2
InChI: InChI=1S/C13H16N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17)
InChIKey: BGXZBALMOFWVRC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NCCc1c[nH]c2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H](C(=O)O)NCCc1c[nH]c2c1cccc2
OpenEye OEToolkits 2.0.7CC(C(=O)O)NCCc1c[nH]c2c1cccc2
CACTVS 3.385C[C@@H](NCCc1c[nH]c2ccccc12)C(O)=O
Name:(2~{R})-2-[2-(1~{H}-indol-3-yl)ethylamino]propanoic acid
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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