Chemical Components in the PDB

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9ZJ : Summary

Code

9ZJ

One-letter code

X

Molecule name

(2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
OpenEye OEToolkits 2.0.6 (2~{R},4~{S})-6-chloranyl-4-(2-cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine

Formula

C15 H13 Cl F3 N O

Formal charge

0

Molecular weight

315.718 Da

SMILES

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

IUPAC 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

IUPAC InChI key

IMPMOBJZWFZYGR-OTYXRUKQSA-N
9ZJ

wwPDB Information

Atom count

34 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-29

Last modified at

2018-04-27

Status

Released

Obsoleted

Not Assigned