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BioLiP

PDB CCD ID: D4N
Number of entries in BioLiP: 4
Chemical formula: C19 H26 F3 N3 O4 S
InChI: InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1
InChIKey: YJFULAYRAKPBCY-DYVFJYSZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C@](C)(O)C(F)(F)F)CC3(CC3)C(N)=O
OpenEye OEToolkits 1.5.0CC1CN(CCN1S(=O)(=O)c2ccc(cc2)C(C)(C(F)(F)F)O)CC3(CC3)C(=O)N
CACTVS 3.341C[CH]1CN(CCN1[S](=O)(=O)c2ccc(cc2)[C](C)(O)C(F)(F)F)CC3(CC3)C(N)=O
OpenEye OEToolkits 1.5.0C[C@@H]1C[N@](CC[N@]1S(=O)(=O)c2ccc(cc2)[C@@](C)(C(F)(F)F)O)CC3(CC3)C(=O)N
ACDLabs 10.04FC(F)(F)C(O)(c1ccc(cc1)S(=O)(=O)N3C(CN(CC2(C(=O)N)CC2)CC3)C)C
Name:1-{[(3R)-3-methyl-4-({4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide
ChEMBL: CHEMBL460962
DrugBank: DB07624
ZINC: ZINC000039110046
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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