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BioLiP

PDB CCD ID: 2S3
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N O2
InChI: InChI=1S/C13H15NO2/c1-2-5-10(13(15)16)11-8-14-12-7-4-3-6-9(11)12/h3-4,6-8,10,14H,2,5H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey: QRCBLBWFQJDFJQ-JTQLQIEISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCC(c1c[nH]c2c1cccc2)C(=O)O
OpenEye OEToolkits 1.5.0CCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.341CCC[CH](C(O)=O)c1c[nH]c2ccccc12
CACTVS 3.341CCC[C@H](C(O)=O)c1c[nH]c2ccccc12
ACDLabs 10.04O=C(O)C(c2c1ccccc1nc2)CCC
Name:(2S)-2-(1H-indol-3-yl)pentanoic acid
DrugBank: DB06981
ZINC: ZINC000039119680
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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