Chemical Components in the PDB

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ZSW : Summary

Code

ZSW

One-letter code

X

Molecule name

(R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [2-[[(2~{R})-butan-2-yl]carbamoyl]phenyl]methyl-[[(2~{S})-5-carboxy-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium

Formula

C28 H35 N2 O7

Formal charge

1

Molecular weight

511.587 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC[CH](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[CH](CCC(O)=O)COc3c2C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCC(C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3c(c2C(=O)O)OCC(O3)CCC(=O)O
Canonical SMILES CACTVS 3.385 CC[C@@H](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3O[C@@H](CCC(O)=O)COc3c2C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC[C@@H](C)NC(=O)c1ccccc1C[NH+](CC=C)Cc2ccc3c(c2C(=O)O)OC[C@@H](O3)CCC(=O)O

IUPAC InChI

InChI=1S/C28H34N2O7/c1-4-14-30(15-19-8-6-7-9-22(19)27(33)29-18(3)5-2)16-20-10-12-23-26(25(20)28(34)35)36-17-21(37-23)11-13-24(31)32/h4,6-10,12,18,21H,1,5,11,13-17H2,2-3H3,(H,29,33)(H,31,32)(H,34,35)/p+1/t18-,21+/m1/s1

IUPAC InChI key

AGZZKFCNWHLQQG-NQIIRXRSSA-O
ZSW

wwPDB Information

Atom count

72 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-01

Last modified at

2023-09-23

Status

Released

Obsoleted

Not Assigned