Chemical Components in the PDB

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2RZ : Summary

Code

2RZ

One-letter code

X

Molecule name

N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide
OpenEye OEToolkits 1.7.6 (2R)-2-[[N-[2-(3,4-dimethoxyphenyl)ethanoyl]carbamimidoyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenyl-propanamide

Formula

C29 H34 N4 O6

Formal charge

0

Molecular weight

534.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC(=[N@H])NC(C(=O)NCc1cc(OC)c(OC)cc1)Cc2ccccc2)Cc3ccc(OC)c(OC)c3
SMILES CACTVS 3.385 COc1ccc(CNC(=O)[CH](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC
SMILES OpenEye OEToolkits 1.7.6 COc1ccc(cc1OC)CC(=O)NC(=N)NC(Cc2ccccc2)C(=O)NCc3ccc(c(c3)OC)OC
Canonical SMILES CACTVS 3.385 COc1ccc(CNC(=O)[C@@H](Cc2ccccc2)NC(=N)NC(=O)Cc3ccc(OC)c(OC)c3)cc1OC
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\N[C@H](Cc1ccccc1)C(=O)NCc2ccc(c(c2)OC)OC)/NC(=O)Cc3ccc(c(c3)OC)OC

IUPAC InChI

InChI=1S/C29H34N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h5-13,15-16,22H,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1

IUPAC InChI key

IZIUZEPBXLRZLW-JOCHJYFZSA-N
2RZ

wwPDB Information

Atom count

73 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-16

Last modified at

2014-08-08

Status

Released

Obsoleted

Not Assigned