Chemical Components in the PDB

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CZ8 : Summary

Code

CZ8

One-letter code

X

Molecule name

({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid
OpenEye OEToolkits 1.7.0 [[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-4-(4-hydroxyphenyl)butanoyl]amino]methylboronic acid

Formula

C18 H25 B N4 O7

Formal charge

0

Molecular weight

420.225 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)CCc2ccc(O)cc2
SMILES CACTVS 3.370 CCN1CCN(C(=O)N[CH](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
SMILES OpenEye OEToolkits 1.7.0 B(CNC(=O)C(CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
Canonical SMILES CACTVS 3.370 CCN1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 B(CNC(=O)[C@@H](CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O

IUPAC InChI

InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1

IUPAC InChI key

RSVZQUMTCHOFDU-CQSZACIVSA-N
CZ8

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-30

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned