Chemical Components in the PDB

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T12 : Summary

Code

T12

One-letter code

X

Molecule name

1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE

Systematic names

ProgramVersionName
ACDLabs 10.04 1-(3-hydroxypropyl)-2-{[(3-nitrophenyl)carbonyl]amino}-1H-benzimidazol-5-yl 2,2-dimethylpropanoate
OpenEye OEToolkits 1.5.0 [1-(3-hydroxypropyl)-2-[(3-nitrophenyl)carbonylamino]benzimidazol-5-yl] 2,2-dimethylpropanoate

Formula

C22 H24 N4 O6

Formal charge

0

Molecular weight

440.449 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-][N+](=O)c1cccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2n3CCCO
SMILES CACTVS 3.341 CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-]
Canonical SMILES CACTVS 3.341 CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CCCO)NC(=O)c3cccc(c3)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)

IUPAC InChI key

CEAYRKIZESVQSN-UHFFFAOYSA-N
T12

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-07

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned