Chemical Components in the PDB

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KB4 : Summary

Code

KB4

One-letter code

X

Molecule name

4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-chloropyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
OpenEye OEToolkits 2.0.6 4-(2-chloranylpyrido[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one

Formula

C16 H12 Cl N5 O2

Formal charge

0

Molecular weight

341.752 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n4c1cccnc1c(N2c3c(NC(=O)C2)cc(OC)cc3)nc4Cl
SMILES CACTVS 3.385 COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cccnc34
SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)NC(=O)CN2c3c4c(cccn4)nc(n3)Cl
Canonical SMILES CACTVS 3.385 COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4cccnc34
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1)NC(=O)CN2c3c4c(cccn4)nc(n3)Cl

IUPAC InChI

InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-14-10(3-2-6-18-14)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23)

IUPAC InChI key

LHARPASIDWIFEJ-UHFFFAOYSA-N
KB4

wwPDB Information

Atom count

36 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-19

Last modified at

2019-11-08

Status

Released

Obsoleted

Not Assigned