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BioLiP

PDB CCD ID: 0H7
Number of entries in BioLiP: 2
Chemical formula: C16 H17 Cl2 N O S2
InChI: InChI=1S/C16H17Cl2NOS2/c17-14-3-1-12(21-14)16(20,13-2-4-15(18)22-13)11-9-19-7-5-10(11)6-8-19/h1-4,10-11,20H,5-9H2/t11-/m0/s1
InChIKey: ZDHSJVXBNDEQSR-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(sc1C(c2ccc(s2)Cl)(C3CN4CCC3CC4)O)Cl
OpenEye OEToolkits 1.7.6c1cc(sc1C(c2ccc(s2)Cl)([C@H]3CN4CCC3CC4)O)Cl
CACTVS 3.370OC([CH]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
CACTVS 3.370OC([C@H]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
ACDLabs 12.01Clc1sc(cc1)C(O)(c2sc(Cl)cc2)C4C3CCN(CC3)C4
Name:(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
ZINC: ZINC000000920374
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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