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BioLiP

PDB CCD ID: ORB
Number of entries in BioLiP: 2
Chemical formula: C18 H17 Cl F N3 O3 S
InChI: InChI=1S/C18H17ClFN3O3S/c1-10(23-27(24,25)17-11(2)22-26-12(17)3)13-4-6-14(7-5-13)16-8-15(20)9-21-18(16)19/h4-10,23H,1-3H3/t10-/m1/s1
InChIKey: UOZIRTCHSJAAOG-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)S(=O)(=O)NC(C)c2ccc(cc2)c3cc(cnc3Cl)F
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)S(=O)(=O)N[C@H](C)c2ccc(cc2)c3cc(cnc3Cl)F
CACTVS 3.385C[CH](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3cc(F)cnc3Cl
ACDLabs 12.01O=S(=O)(c1c(onc1C)C)NC(c3ccc(c2cc(F)cnc2Cl)cc3)C
CACTVS 3.385C[C@@H](N[S](=O)(=O)c1c(C)onc1C)c2ccc(cc2)c3cc(F)cnc3Cl
Name:N-{(1R)-1-[4-(2-CHLORO-5-FLUOROPYRIDIN-3-YL)PHENYL]ETHYL}-3,5-DIMETHYLISOXAZOLE-4-SULFONAMIDE
ZINC: ZINC000098209274
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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