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BioLiP

PDB CCD ID: 6QP
Number of entries in BioLiP: 2
Chemical formula: C22 H17 Cl F2 N2 O5 S
InChI: InChI=1S/C22H17ClF2N2O5S/c23-17-2-1-3-18(25)21(17)22(29)26-14-6-9-20-19(10-14)27(11-15(12-28)32-20)33(30,31)16-7-4-13(24)5-8-16/h1-10,15,28H,11-12H2,(H,26,29)/t15-/m1/s1
InChIKey: SLEGUDDXVCZXRA-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)Cl)C(=O)Nc2ccc3c(c2)N(CC(O3)CO)S(=O)(=O)c4ccc(cc4)F)F
OpenEye OEToolkits 2.0.5c1cc(c(c(c1)Cl)C(=O)Nc2ccc3c(c2)N(C[C@@H](O3)CO)S(=O)(=O)c4ccc(cc4)F)F
CACTVS 3.385OC[CH]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4
CACTVS 3.385OC[C@H]1CN(c2cc(NC(=O)c3c(F)cccc3Cl)ccc2O1)[S](=O)(=O)c4ccc(F)cc4
Name:2-chloranyl-6-fluoranyl-~{N}-[(2~{R})-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
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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