Chemical Components in the PDB

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4VW : Summary

Code

4VW

One-letter code

X

Molecule name

5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[(2S)-2-{[(4-aminobenzoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid
OpenEye OEToolkits 1.9.2 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid

Formula

C22 H26 N2 O5

Formal charge

0

Molecular weight

398.452 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1c(ccc2OCOc12)CC(CC(C)C)CNC(=O)c3ccc(N)cc3
SMILES CACTVS 3.385 CC(C)C[CH](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CC(C)CC(Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](CNC(=O)c1ccc(N)cc1)Cc2ccc3OCOc3c2C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)C[C@@H](Cc1ccc2c(c1C(=O)O)OCO2)CNC(=O)c3ccc(cc3)N

IUPAC InChI

InChI=1S/C22H26N2O5/c1-13(2)9-14(11-24-21(25)15-3-6-17(23)7-4-15)10-16-5-8-18-20(29-12-28-18)19(16)22(26)27/h3-8,13-14H,9-12,23H2,1-2H3,(H,24,25)(H,26,27)/t14-/m0/s1

IUPAC InChI key

RIYOWUZQAXSMBW-AWEZNQCLSA-N
4VW

wwPDB Information

Atom count

55 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned