Chemical Components in the PDB

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D79 : Summary

Code

D79

One-letter code

X

Molecule name

4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol

Formula

C18 H16 N8 O

Formal charge

0

Molecular weight

360.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n2c(n1)nc(n2)CCc3cc(n4c(n3)c5cccnc5n4)O)C
Canonical SMILES CACTVS 3.385 Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(n2c(n1)nc(n2)CCc3cc(n4c(n3)c5cccnc5n4)O)C

IUPAC InChI

InChI=1S/C18H16N8O/c1-10-8-11(2)25-18(20-10)22-14(23-25)6-5-12-9-15(27)26-17(21-12)13-4-3-7-19-16(13)24-26/h3-4,7-9,27H,5-6H2,1-2H3

IUPAC InChI key

RWHNPVAUZAQFAE-UHFFFAOYSA-N
D79

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

2019-07-12

Last modified at

2019-08-09

Status

Released

Obsoleted

Not Assigned