Chemical Components in the PDB

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3KC : Summary

Code

3KC

One-letter code

X

Molecule name

3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol

Systematic names

ProgramVersionName
ACDLabs 11.02 3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol

Formula

C20 H12 Cl N3 O

Formal charge

0

Molecular weight

345.782 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 11.02 Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc2)cccc4
SMILES CACTVS 3.352 Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45
SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O
Canonical SMILES CACTVS 3.352 Oc1ccc(c(Cl)c1)C2=Nc3ccccc3c4ccnc5[nH]cc2c45
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc2c(c1)-c3ccnc4c3c(c[nH]4)C(=N2)c5ccc(cc5Cl)O

IUPAC InChI

InChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23)

IUPAC InChI key

JBHMPWHPXOOFNL-UHFFFAOYSA-N
3KC

wwPDB Information

Atom count

37 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-10-22

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned