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BioLiP

PDB CCD ID: SKX
Number of entries in BioLiP: 1
Chemical formula: C25 H25 F2 N5 O4
InChI: InChI=1S/C25H25F2N5O4/c1-3-31(4-2)18-7-5-16-9-19(24(34)36-22(16)11-18)23(33)29-12-25(35,13-32-15-28-14-30-32)20-8-6-17(26)10-21(20)27/h5-11,14-15,35H,3-4,12-13H2,1-2H3,(H,29,33)/t25-/m0/s1
InChIKey: QYBYHULZZSKXIJ-VWLOTQADSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCN(CC)c1ccc2C=C(C(=O)NC[C@](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NC[C@](Cn3cncn3)(c4ccc(cc4F)F)O
CACTVS 3.385CCN(CC)c1ccc2C=C(C(=O)NC[C](O)(Cn3cncn3)c4ccc(F)cc4F)C(=O)Oc2c1
ACDLabs 12.01Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CNC(=O)C1=Cc2ccc(cc2OC1=O)N(CC)CC
OpenEye OEToolkits 2.0.7CCN(CC)c1ccc2c(c1)OC(=O)C(=C2)C(=O)NCC(Cn3cncn3)(c4ccc(cc4F)F)O
Name:7-(diethylamino)-N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-2-oxo-2H-1-benzopyran-3-carboxamide
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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