Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

YQ8 : Summary

Code

YQ8

One-letter code

X

Molecule name

4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(4-chlorophenyl)-7,8-dimethoxy-5-methyl-4H-pyrido[2,3,4-de]quinazoline
OpenEye OEToolkits 2.0.7 6-(4-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6-triazatricyclo[7.3.1.0^{5,13}]trideca-1(12),2,4,7,9(13),10-hexaene

Formula

C19 H16 Cl N3 O2

Formal charge

0

Molecular weight

353.802 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1ccc(cc1)N1C(C)=Cc2c(OC)c(cc3ncnc1c32)OC
SMILES CACTVS 3.385 COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl)cc4
SMILES OpenEye OEToolkits 2.0.7 CC1=Cc2c3c(cc(c2OC)OC)ncnc3N1c4ccc(cc4)Cl
Canonical SMILES CACTVS 3.385 COc1cc2ncnc3N(C(=Cc(c1OC)c23)C)c4ccc(Cl)cc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC1=Cc2c3c(cc(c2OC)OC)ncnc3N1c4ccc(cc4)Cl

IUPAC InChI

InChI=1S/C19H16ClN3O2/c1-11-8-14-17-15(9-16(24-2)18(14)25-3)21-10-22-19(17)23(11)13-6-4-12(20)5-7-13/h4-10H,1-3H3

IUPAC InChI key

JOBFAFOYRWCTPD-UHFFFAOYSA-N
YQ8

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-02-15

Last modified at

2024-02-16

Status

Released

Obsoleted

Not Assigned