Chemical Components in the PDB

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80C : Summary

Code

80C

One-letter code

X

Molecule name

8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 8-(2-chloranyl-4-methoxy-phenyl)-7-fluoranyl-1-piperidin-4-yl-imidazo[4,5-c]quinoline

Formula

C22 H20 Cl F N4 O

Formal charge

0

Molecular weight

410.872 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(c(Cl)c1)c2cc3c(cc2F)ncc4ncn(C5CCNCC5)c34
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(c(c1)Cl)c2cc3c(cc2F)ncc4c3n(cn4)C5CCNCC5
Canonical SMILES CACTVS 3.385 COc1ccc(c(Cl)c1)c2cc3c(cc2F)ncc4ncn(C5CCNCC5)c34
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(c(c1)Cl)c2cc3c(cc2F)ncc4c3n(cn4)C5CCNCC5

IUPAC InChI

InChI=1S/C22H20ClFN4O/c1-29-14-2-3-15(18(23)8-14)16-9-17-20(10-19(16)24)26-11-21-22(17)28(12-27-21)13-4-6-25-7-5-13/h2-3,8-13,25H,4-7H2,1H3

IUPAC InChI key

CBDCNDJVBAISJJ-UHFFFAOYSA-N
80C

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-21

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned