Chemical Components in the PDB

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74H : Summary

Code

74H

One-letter code

X

Molecule name

1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide

Formula

C20 H19 N9 O

Formal charge

0

Molecular weight

401.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5ccc(n5)C(N)=O
SMILES OpenEye OEToolkits 2.0.5 Cn1c(nc(n1)c2cnc(c(n2)n3ccc(n3)C(=O)N)N)C4(CC4)c5ccccc5
Canonical SMILES CACTVS 3.385 Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5ccc(n5)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 Cn1c(nc(n1)c2cnc(c(n2)n3ccc(n3)C(=O)N)N)C4(CC4)c5ccccc5

IUPAC InChI

InChI=1S/C20H19N9O/c1-28-19(20(8-9-20)12-5-3-2-4-6-12)25-17(27-28)14-11-23-15(21)18(24-14)29-10-7-13(26-29)16(22)30/h2-7,10-11H,8-9H2,1H3,(H2,21,23)(H2,22,30)

IUPAC InChI key

PPNTYGOEVAXAOA-UHFFFAOYSA-N
74H

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-24

Last modified at

2017-04-14

Status

Released

Obsoleted

Not Assigned