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BioLiP Library

PDB CCD ID: 9ZJ
Number of entries in BioLiP: 6
Chemical formula: C15 H13 Cl F3 N O
InChI: InChI=1S/C15H13ClF3NO/c1-9-20-13-5-4-11(16)8-12(13)14(21-9,15(17,18)19)7-6-10-2-3-10/h4-5,8-10,20H,2-3H2,1H3/t9-,14+/m1/s1
InChIKey: IMPMOBJZWFZYGR-OTYXRUKQSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F
OpenEye OEToolkits 2.0.6CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.6C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3)C(F)(F)F)Cl
CACTVS 3.385C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F
CACTVS 3.385C[CH]1Nc2ccc(Cl)cc2[C](O1)(C#CC3CC3)C(F)(F)F
Name:(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
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)(download the PDF file).
  • 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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