BioLiP

PDB

BioLiP

PDB CCD ID:

9ZJ

Number of entries in BioLiP:

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:

Software	SMILES
ACDLabs 12.01	C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)F
OpenEye OEToolkits 2.0.6	CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)Cl
OpenEye OEToolkits 2.0.6	C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3)C(F)(F)F)Cl
CACTVS 3.385	C[C@@H]1Nc2ccc(Cl)cc2[C@@](O1)(C#CC3CC3)C(F)(F)F
CACTVS 3.385	C[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, Lydia 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).