Chemical Components in the PDB

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2VI : Summary

Code

2VI

One-letter code

X

Molecule name

5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[bis(fluoranyl)methoxy]-2-[(4-chlorophenyl)methyl]-10-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.0^{4,13}]trideca-1,4(13),5,7-tetraen-9-one

Formula

C23 H23 Cl F2 N2 O3

Formal charge

0

Molecular weight

448.89 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c4c(OC(F)F)ccc(C1=O)c24
SMILES OpenEye OEToolkits 2.0.7 COCCCN1CCc2c([nH]c3c2c(ccc3OC(F)F)C1=O)Cc4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 COCCCN1CCc2c(Cc3ccc(Cl)cc3)[nH]c4c(OC(F)F)ccc(C1=O)c24
Canonical SMILES OpenEye OEToolkits 2.0.7 COCCCN1CCc2c([nH]c3c2c(ccc3OC(F)F)C1=O)Cc4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C23H23ClF2N2O3/c1-30-12-2-10-28-11-9-16-18(13-14-3-5-15(24)6-4-14)27-21-19(31-23(25)26)8-7-17(20(16)21)22(28)29/h3-8,23,27H,2,9-13H2,1H3

IUPAC InChI key

JQPOHKBQWZJSLP-UHFFFAOYSA-N
2VI

wwPDB Information

Atom count

54 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-09

Last modified at

2022-05-13

Status

Released

Obsoleted

Not Assigned