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BioLiP

PDB CCD ID: G69
Number of entries in BioLiP: 1
Chemical formula: C18 H22 F3 N3 O3 S
InChI: InChI=1S/C18H22F3N3O3S/c1-11(2)28(26,27)23-16-6-13-4-3-12(5-14(13)7-16)8-24-9-15(10-25)17(22-24)18(19,20)21/h3-5,9,11,16,23,25H,6-8,10H2,1-2H3/t16-/m0/s1
InChIKey: QMPOXUWXLXEAHD-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)S(=O)(=O)N[C@H]1Cc2ccc(cc2C1)Cn3cc(c(n3)C(F)(F)F)CO
ACDLabs 12.01O=S(=O)(NC3Cc1c(cc(cc1)Cn2nc(c(c2)CO)C(F)(F)F)C3)C(C)C
OpenEye OEToolkits 1.7.0CC(C)S(=O)(=O)NC1Cc2ccc(cc2C1)Cn3cc(c(n3)C(F)(F)F)CO
CACTVS 3.370CC(C)[S](=O)(=O)N[C@H]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F)cc2C1
CACTVS 3.370CC(C)[S](=O)(=O)N[CH]1Cc2ccc(Cn3cc(CO)c(n3)C(F)(F)F)cc2C1
Name:N-[(2S)-5-{[4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonami de;
(S)-N-(5-((4-(hydroxymethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)methyl)-2,3-dihydro-1H-inden-2-yl)propane-2-sulfonamid e
ChEMBL: CHEMBL1232932
ZINC: ZINC000058638905
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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