Chemical Components in the PDB

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Code

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One-letter code

X

Molecule name

methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
OpenEye OEToolkits 1.7.6 methyl 3-[(3-methoxyphenyl)carbonylamino]-4-(4-methylpiperazin-1-yl)benzoate

Formula

C21 H25 N3 O4

Formal charge

0

Molecular weight

383.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC)c2ccc(c(NC(=O)c1cccc(OC)c1)c2)N3CCN(C)CC3
SMILES CACTVS 3.370 COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC
Canonical SMILES CACTVS 3.370 COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC

IUPAC InChI

InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)

IUPAC InChI key

ZPLBXOVTSNRBFB-UHFFFAOYSA-N
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wwPDB Information

Atom count

53 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-28

Last modified at

2011-12-09

Status

Released

Obsoleted

Not Assigned