Chemical Components in the PDB

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89T : Summary

Code

89T

One-letter code

X

Molecule name

N2-(1,2,3-benzotriazol-5-yl)-N3-(dimethylsulfamoyl)-N6-[(2S)-1-methoxypropan-2-yl]pyridine-2,3,6-triamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-[[3-(dimethylsulfamoylamino)-6-[[(2~{S})-1-methoxypropan-2-yl]amino]pyridin-2-yl]amino]-1~{H}-benzotriazole

Formula

C17 H24 N8 O3 S

Formal charge

0

Molecular weight

420.489 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC[CH](C)Nc1ccc(N[S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1
SMILES OpenEye OEToolkits 2.0.7 CC(COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3)NS(=O)(=O)N(C)C
Canonical SMILES CACTVS 3.385 COC[C@H](C)Nc1ccc(N[S](=O)(=O)N(C)C)c(Nc2ccc3nn[nH]c3c2)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](COC)Nc1ccc(c(n1)Nc2ccc3c(c2)[nH]nn3)NS(=O)(=O)N(C)C

IUPAC InChI

InChI=1S/C17H24N8O3S/c1-11(10-28-4)18-16-8-7-14(23-29(26,27)25(2)3)17(20-16)19-12-5-6-13-15(9-12)22-24-21-13/h5-9,11,23H,10H2,1-4H3,(H2,18,19,20)(H,21,22,24)/t11-/m0/s1

IUPAC InChI key

YQVOHKBYIBRJBY-NSHDSACASA-N
89T

wwPDB Information

Atom count

53 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-01

Last modified at

2022-09-02

Status

Released

Obsoleted

Not Assigned