Chemical Components in the PDB

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0ZW : Summary

Code

0ZW

One-letter code

X

Molecule name

N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
OpenEye OEToolkits 1.5.0 [(5R)-5-(hydroxy-(3-hydroxypropoxy)boranyl)-5-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentyl]azanium

Formula

C21 H44 B N4 O7

Formal charge

1

Molecular weight

475.408 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C
SMILES CACTVS 3.341 CC(C)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])B(O)OCCCO
SMILES OpenEye OEToolkits 1.5.0 B(C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C)(O)OCCCO
Canonical SMILES CACTVS 3.341 CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])B(O)OCCCO
Canonical SMILES OpenEye OEToolkits 1.5.0 B([C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(O)OCCCO

IUPAC InChI

InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1

IUPAC InChI key

JPOFXBAJTXFLAJ-ULQDDVLXSA-O

Has sub-components

 BOC , VAL , BLY , PDO
0ZW

wwPDB Information

Atom count

77 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-18

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned