Chemical Components in the PDB

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HKC : Summary

Code

HKC

One-letter code

X

Molecule name

6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole

Systematic names

ProgramVersionName
ACDLabs 12.01 6,7-dimethoxy-3-[4-(1H-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole
OpenEye OEToolkits 1.7.6 6,7-dimethoxy-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,4-dihydroindeno[1,2-c]pyrazole

Formula

C19 H16 N6 O2

Formal charge

0

Molecular weight

360.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nnnc1c5ccc(c4nnc3c2cc(OC)c(OC)cc2Cc34)cc5
SMILES CACTVS 3.370 COc1cc2Cc3c([nH]nc3c4ccc(cc4)c5[nH]nnn5)c2cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1OC)-c3c(c(n[nH]3)c4ccc(cc4)c5[nH]nnn5)C2
Canonical SMILES CACTVS 3.370 COc1cc2Cc3c([nH]nc3c4ccc(cc4)c5[nH]nnn5)c2cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1cc2c(cc1OC)-c3c(c(n[nH]3)c4ccc(cc4)c5[nH]nnn5)C2

IUPAC InChI

InChI=1S/C19H16N6O2/c1-26-15-8-12-7-14-17(20-21-18(14)13(12)9-16(15)27-2)10-3-5-11(6-4-10)19-22-24-25-23-19/h3-6,8-9H,7H2,1-2H3,(H,20,21)(H,22,23,24,25)

IUPAC InChI key

NDAAHSGATZAMOW-UHFFFAOYSA-N
HKC

wwPDB Information

Atom count

43 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-02

Last modified at

2012-08-17

Status

Released

Obsoleted

Not Assigned