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BioLiP

PDB CCD ID: 4OG
Number of entries in BioLiP: 2
Chemical formula: C11 H11 N O2 S
InChI: InChI=1S/C11H11NO2S/c12-9(11(13)14)5-7-6-15-10-4-2-1-3-8(7)10/h1-4,6,9H,5,12H2,(H,13,14)/t9-/m0/s1
InChIKey: GAUUPDQWKHTCAX-VIFPVBQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cs2)CC(C(=O)O)N
CACTVS 3.385N[CH](Cc1csc2ccccc12)C(O)=O
ACDLabs 12.01c12scc(c1cccc2)CC(N)C(O)=O
CACTVS 3.385N[C@@H](Cc1csc2ccccc12)C(O)=O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(cs2)C[C@@H](C(=O)O)N
Name:3-(1-benzothiophen-3-yl)-L-alanine
ChEMBL: CHEMBL4078808
ZINC: ZINC000000403159
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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