Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

1BA : Summary

Code

1BA

One-letter code

X

Molecule name

4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 4-hydroxy-N'-[4-(1-methylethyl)benzyl]benzohydrazide
OpenEye OEToolkits 1.5.0 4-hydroxy-N'-[(4-propan-2-ylphenyl)methyl]benzohydrazide

Formula

C17 H20 N2 O2

Formal charge

0

Molecular weight

284.353 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(c1ccc(O)cc1)NNCc2ccc(cc2)C(C)C
SMILES CACTVS 3.341 CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1
SMILES OpenEye OEToolkits 1.5.0 CC(C)c1ccc(cc1)CNNC(=O)c2ccc(cc2)O
Canonical SMILES CACTVS 3.341 CC(C)c1ccc(CNNC(=O)c2ccc(O)cc2)cc1
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1ccc(cc1)CNNC(=O)c2ccc(cc2)O

IUPAC InChI

InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)

IUPAC InChI key

MFDXHRPPSJRQFX-UHFFFAOYSA-N
1BA

wwPDB Information

Atom count

41 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned