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BioLiP Library

PDB CCD ID: 8IK
Number of entries in BioLiP: 1
Chemical formula: C12 H14 N2 O2
InChI: InChI=1S/C12H14N2O2/c1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7/h2-4,6,10,14H,5,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKey: GDMRVYIFGPMUCG-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2c(C[CH](N)C(O)=O)c[nH]c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)[nH]cc2CC(C(=O)O)N
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)O)N
CACTVS 3.385Cc1ccc2c(C[C@H](N)C(O)=O)c[nH]c2c1
Name:(2S)-2-azanyl-3-(6-methyl-1H-indol-3-yl)propanoic acid
ZINC: ZINC000000391258
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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