Chemical Components in the PDB

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8ZV : Summary

Code

8ZV

One-letter code

X

Molecule name

2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
OpenEye OEToolkits 2.0.6 2-[[3,5-bis(2-methoxyethoxy)phenyl]carbonylamino]ethyl (2~{S})-1-(phenylmethyl)sulfonylpiperidine-2-carboxylate

Formula

C28 H38 N2 O9 S

Formal charge

0

Molecular weight

578.674 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CNC(c1cc(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3ccccc3)(=O)=O)=O
SMILES CACTVS 3.385 COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[CH]2CCCCN2[S](=O)(=O)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.6 COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)C2CCCCN2S(=O)(=O)Cc3ccccc3
Canonical SMILES CACTVS 3.385 COCCOc1cc(OCCOC)cc(c1)C(=O)NCCOC(=O)[C@@H]2CCCCN2[S](=O)(=O)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.6 COCCOc1cc(cc(c1)OCCOC)C(=O)NCCOC(=O)[C@@H]2CCCCN2S(=O)(=O)Cc3ccccc3

IUPAC InChI

InChI=1S/C28H38N2O9S/c1-35-14-16-37-24-18-23(19-25(20-24)38-17-15-36-2)27(31)29-11-13-39-28(32)26-10-6-7-12-30(26)40(33,34)21-22-8-4-3-5-9-22/h3-5,8-9,18-20,26H,6-7,10-17,21H2,1-2H3,(H,29,31)/t26-/m0/s1

IUPAC InChI key

SJJQRFSCVQPRPK-SANMLTNESA-N
8ZV

wwPDB Information

Atom count

78 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-23

Last modified at

2018-03-09

Status

Released

Obsoleted

Not Assigned