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BioLiP

PDB CCD ID: S64
Number of entries in BioLiP: 1
Chemical formula: C14 H17 N O S
InChI: InChI=1S/C14H17NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1
InChIKey: UUZJLPGKBGVKQC-QWHCGFSZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2=NCC[C@@H]3[C@@H]2CCS3
OpenEye OEToolkits 2.0.6COc1ccc(cc1)C2=NCCC3C2CCS3
CACTVS 3.385COc1ccc(cc1)C2=NCC[C@H]3SCC[C@H]23
CACTVS 3.385COc1ccc(cc1)C2=NCC[CH]3SCC[CH]23
Name:(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine
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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