Chemical Components in the PDB

pdbe.org/chem
spacer

2HB : Summary

Code

2HB

One-letter code

X

Molecule name

N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide

Synonyms

G146034

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide
OpenEye OEToolkits 1.9.2 N-[5-[4-[[1,1-bis(oxidanylidene)-1,4-thiazinan-4-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

Formula

C21 H23 N5 O3 S

Formal charge

0

Molecular weight

425.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S5(=O)CCN(Cc4ccc(c2cccc1nc(nn12)NC(=O)C3CC3)cc4)CC5
SMILES CACTVS 3.385 O=C(Nc1nn2c(cccc2c3ccc(CN4CC[S](=O)(=O)CC4)cc3)n1)C5CC5
SMILES OpenEye OEToolkits 1.9.2 c1cc(n2c(c1)nc(n2)NC(=O)C3CC3)c4ccc(cc4)CN5CCS(=O)(=O)CC5
Canonical SMILES CACTVS 3.385 O=C(Nc1nn2c(cccc2c3ccc(CN4CC[S](=O)(=O)CC4)cc3)n1)C5CC5
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(n2c(c1)nc(n2)NC(=O)C3CC3)c4ccc(cc4)CN5CCS(=O)(=O)CC5

IUPAC InChI

InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)

IUPAC InChI key

RIJLVEAXPNLDTC-UHFFFAOYSA-N
2HB

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-28

Last modified at

2014-11-14

Status

Released

Obsoleted

Not Assigned