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BioLiP

PDB CCD ID: 67S
Number of entries in BioLiP: 2
Chemical formula: C21 H27 F3 N4 O4 S
InChI: InChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
InChIKey: FPVIRRAMNBCEDK-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)[C@@H]1CN(CCN1c2ncc(c(n2)C(F)(F)F)CO)c3ccc(c(c3)S(=O)(=O)C)CO
OpenEye OEToolkits 2.0.4CC(C)C1CN(CCN1c2ncc(c(n2)C(F)(F)F)CO)c3ccc(c(c3)S(=O)(=O)C)CO
CACTVS 3.385CC(C)[CH]1CN(CCN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(C)c1c(CO)ccc(c1)N2CC(C(C)C)N(CC2)c3nc(C(F)(F)F)c(cn3)CO
CACTVS 3.385CC(C)[C@@H]1CN(CCN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O
Name:{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
ChEMBL: CHEMBL3814206
ZINC: ZINC000584904699
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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