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BioLiP

PDB CCD ID: 2S2
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N O2
InChI: InChI=1S/C14H17NO2/c1-2-3-6-11(14(16)17)12-9-15-13-8-5-4-7-10(12)13/h4-5,7-9,11,15H,2-3,6H2,1H3,(H,16,17)/t11-/m0/s1
InChIKey: RCBHCHBXRBYJGU-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC(c1c[nH]c2c1cccc2)C(=O)O
CACTVS 3.341CCCC[C@H](C(O)=O)c1c[nH]c2ccccc12
ACDLabs 10.04O=C(O)C(c2c1ccccc1nc2)CCCC
CACTVS 3.341CCCC[CH](C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 1.5.0CCCC[C@@H](c1c[nH]c2c1cccc2)C(=O)O
Name:(2S)-2-(1H-indol-3-yl)hexanoic acid
DrugBank: DB06980
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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