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BioLiP Library

PDB CCD ID: JD3
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O2
InChI: InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11+/m1/s1
InChIKey: CZSQAYAIWDEOSA-HQJQHLMTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1c[nH]c2c1cccc2)C(C(=O)O)N
OpenEye OEToolkits 2.0.7C[C@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N
CACTVS 3.385C[C@@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12
CACTVS 3.385C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12
Name:(2S,3R)-2-azanyl-3-(1H-indol-3-yl)butanoic acid
ZINC: ZINC000001601575
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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