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BioLiP

PDB CCD ID: 0UP
Number of entries in BioLiP: 1
Chemical formula: C24 H32 F N3 O4 S
InChI: InChI=1S/C24H32FN3O4S/c1-17(2)32-23-12-19(8-9-22(23)29)15-27-11-10-24(14-18(27)3)16-26(4)33(30,31)28(24)21-7-5-6-20(25)13-21/h5-9,12-13,17-18,29H,10-11,14-16H2,1-4H3/t18-,24+/m0/s1
InChIKey: UICGCQDWRACUBV-MHECFPHRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CC(C)Oc1cc(CN2CC[C]3(C[CH]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O
ACDLabs 12.01Fc4cccc(N3C1(CCN(C(C)C1)Cc2ccc(O)c(OC(C)C)c2)CN(C)S3(=O)=O)c4
OpenEye OEToolkits 1.7.6C[C@H]1C[C@]2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C
CACTVS 3.370CC(C)Oc1cc(CN2CC[C@@]3(C[C@@H]2C)CN(C)[S](=O)(=O)N3c4cccc(F)c4)ccc1O
OpenEye OEToolkits 1.7.6CC1CC2(CCN1Cc3ccc(c(c3)OC(C)C)O)CN(S(=O)(=O)N2c4cccc(c4)F)C
Name:4-{[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxido-2-thia-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}-2-(propan-2-yloxy)phenol
ChEMBL: CHEMBL2177470
ZINC: ZINC000068199981
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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