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BioLiP

PDB CCD ID: SSX
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N3 O S
InChI: InChI=1S/C14H19N3OS/c1-8(7-15)5-9-3-4-11(18-2)13-10(9)6-12(19-13)14(16)17/h3-4,6,8H,5,7,15H2,1-2H3,(H3,16,17)/t8-/m1/s1
InChIKey: HWNLBEKYMLWJTF-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C[CH](C)CN)c2cc(sc12)C(N)=N
CACTVS 3.385COc1ccc(C[C@@H](C)CN)c2cc(sc12)C(N)=N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1cc2c(ccc(c2s1)OC)C[C@@H](C)CN)\N
OpenEye OEToolkits 2.0.7CC(Cc1ccc(c2c1cc(s2)C(=N)N)OC)CN
Name:4-[(2~{R})-3-azanyl-2-methyl-propyl]-7-methoxy-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)(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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