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BioLiP

PDB CCD ID: SMH
Number of entries in BioLiP: 1
Chemical formula: C28 H38 N2 O7 S
InChI: InChI=1S/C28H38N2O7S/c1-4-36-14-13-30(38(34,35)27-20(2)7-5-8-21(27)3)18-23(32)17-29-12-6-11-28(19-29)16-25(33)24-15-22(31)9-10-26(24)37-28/h5,7-10,15,23,31-32H,4,6,11-14,16-19H2,1-3H3/t23-,28+/m0/s1
InChIKey: ONZIIEDMJXLRAD-NEKDWFFYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCOCCN(CC(CN1CCCC2(C1)CC(=O)c3cc(ccc3O2)O)O)S(=O)(=O)c4c(cccc4C)C
CACTVS 3.370CCOCCN(C[C@@H](O)CN1CCC[C@]2(C1)CC(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc4C
ACDLabs 12.01O=S(=O)(c1c(cccc1C)C)N(CCOCC)CC(O)CN4CCCC3(Oc2c(cc(O)cc2)C(=O)C3)C4
OpenEye OEToolkits 1.7.0CCOCCN(C[C@H](C[N@]1CCC[C@]2(C1)CC(=O)c3cc(ccc3O2)O)O)S(=O)(=O)c4c(cccc4C)C
CACTVS 3.370CCOCCN(C[CH](O)CN1CCC[C]2(C1)CC(=O)c3cc(O)ccc3O2)[S](=O)(=O)c4c(C)cccc4C
Name:N-(2-ethoxyethyl)-N-{(2S)-2-hydroxy-3-[(2R)-6-hydroxy-4-oxo-3,4-dihydro-1'H-spiro[chromene-2,3'-piperidin]-1'-yl]propyl}-2,6-dimethylbenzenesulfonamide
ZINC: ZINC000064744214
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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