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BioLiP

PDB CCD ID: S8K
Number of entries in BioLiP: 1
Chemical formula: C27 H35 N3 O5 S
InChI: InChI=1S/C27H35N3O5S/c1-27(2,3)35-26(31)29-16-8-9-21(20-29)19-28-15-18-34-25-13-7-12-24-23(25)14-17-30(24)36(32,33)22-10-5-4-6-11-22/h4-7,10-14,17,21,28H,8-9,15-16,18-20H2,1-3H3/t21-/m0/s1
InChIKey: PAIRCARNMCVGAC-NRFANRHFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N1CCC[C@@H](CNCCOc2cccc3n(ccc23)[S](=O)(=O)c4ccccc4)C1
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCC[C@H](C1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N1CCCC(C1)CNCCOc2cccc3c2ccn3S(=O)(=O)c4ccccc4
CACTVS 3.385CC(C)(C)OC(=O)N1CCC[CH](CNCCOc2cccc3n(ccc23)[S](=O)(=O)c4ccccc4)C1
Name:~{tert}-butyl (3~{S})-3-[[2-[1-(phenylsulfonyl)indol-4-yl]oxyethylamino]methyl]piperidine-1-carboxylate
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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