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BioLiP

PDB CCD ID: 11M
Number of entries in BioLiP: 4
Chemical formula: C23 H24 N2 O2 S2
InChI: InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3
InChIKey: VCUDZTCDUDDJGG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CSc1sc(C(=O)N2CCC3(CC2)COc4ccc(CN)cc34)c5ccccc15
OpenEye OEToolkits 1.5.0CSc1c2ccccc2c(s1)C(=O)N3CCC4(CC3)COc5c4cc(cc5)CN
ACDLabs 10.04O=C(c1sc(SC)c2ccccc12)N5CCC3(c4cc(ccc4OC3)CN)CC5
Name:1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine
DrugBank: DB06848
ZINC: ZINC000039023028
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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