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BioLiP Library

PDB CCD ID: TIH
Number of entries in BioLiP: 3
Chemical formula: C7 H9 N O2 S
InChI: InChI=1S/C7H9NO2S/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
InChIKey: WTOFYLAWDLQMBZ-LURJTMIESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[C@@H](Cc1sccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(sc1)C[C@@H](C(=O)O)N
CACTVS 3.341N[CH](Cc1sccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(sc1)CC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)Cc1sccc1
Name:BETA(2-THIENYL)ALANINE
ChEMBL: CHEMBL1236302
DrugBank: DB03673
ZINC: ZINC000004141711
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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