Chemical Components in the PDB

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74F : Summary

Code

74F

One-letter code

X

Molecule name

3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine

Formula

C19 H22 N10 O

Formal charge

0

Molecular weight

406.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
SMILES OpenEye OEToolkits 2.0.5 CC(c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5
Canonical SMILES CACTVS 3.385 C[C@H](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.5 C[C@@H](c1nc(nn1C)c2cnc(c(n2)n3c4ccccc4nn3)N)N5CCOCC5

IUPAC InChI

InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1

IUPAC InChI key

FXHVFSHZRDKMCE-LBPRGKRZSA-N
74F

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-23

Last modified at

2017-04-14

Status

Released

Obsoleted

Not Assigned