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BioLiP

PDB CCD ID: SG0
Number of entries in BioLiP: 1
Chemical formula: C13 H17 N3 O2 S
InChI: InChI=1S/C13H17N3O2S/c1-6(2)18-9-4-3-7(13(16)17)8-5-10(12(14)15)19-11(8)9/h3-6,13,17H,16H2,1-2H3,(H3,14,15)/t13-/m1/s1
InChIKey: AHQCRVYDVIFTJY-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\c1cc2c(ccc(c2s1)OC(C)C)[C@H](N)O)/N
CACTVS 3.385CC(C)Oc1ccc([C@H](N)O)c2cc(sc12)C(N)=N
CACTVS 3.385CC(C)Oc1ccc([CH](N)O)c2cc(sc12)C(N)=N
OpenEye OEToolkits 2.0.7CC(C)Oc1ccc(c2c1sc(c2)C(=N)N)C(N)O
Name:4-[(~{R})-azanyl(oxidanyl)methyl]-7-propan-2-yloxy-1-benzothiophene-2-carboximidamide
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).
  • 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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