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BioLiP

PDB CCD ID: 78U
Number of entries in BioLiP: 3
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-/m0/s1
InChIKey: CZSQAYAIWDEOSA-CPCISQLKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.6CC(c1c[nH]c2c1cccc2)C(C(=O)O)N
OpenEye OEToolkits 2.0.6C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N
CACTVS 3.385C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12
ACDLabs 12.01OC(C(C(C)c2c1c(cccc1)nc2)N)=O
Name:(betaS)-beta-methyl-L-tryptophan
ZINC: ZINC000001601574
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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