Chemical Components in the PDB

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CZ9 : Summary

Code

CZ9

One-letter code

X

Molecule name

N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide
OpenEye OEToolkits 1.7.0 [[(2R)-2-[(4-ethyl-2,3-dioxo-piperazin-1-yl)carbonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]methylboronic acid

Formula

C17 H23 B N4 O7

Formal charge

0

Molecular weight

406.198 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NCB(O)O)C(NC(=O)N1C(=O)C(=O)N(CC)CC1)Cc2ccc(O)cc2
SMILES CACTVS 3.370 CCN1CCN(C(=O)N[CH](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
SMILES OpenEye OEToolkits 1.7.0 B(CNC(=O)C(Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
Canonical SMILES CACTVS 3.370 CCN1CCN(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 B(CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O

IUPAC InChI

InChI=1S/C17H23BN4O7/c1-2-21-7-8-22(16(26)15(21)25)17(27)20-13(14(24)19-10-18(28)29)9-11-3-5-12(23)6-4-11/h3-6,13,23,28-29H,2,7-10H2,1H3,(H,19,24)(H,20,27)/t13-/m1/s1

IUPAC InChI key

INXKLMQPFNYGIK-CYBMUJFWSA-N
CZ9

wwPDB Information

Atom count

52 (29 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