Chemical Components in the PDB

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0ZZ : Summary

Code

0ZZ

One-letter code

X

Molecule name

5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-S-benzyl-3-({N-[(5-bromo-2-methoxyphenyl)acetyl]-L-valyl}amino)-2,3-dideoxy-5-thio-D-erythro-pentonic acid
OpenEye OEToolkits 1.7.0 (3S,4S)-5-benzylsulfanyl-3-[[(2S)-2-[2-(5-bromo-2-methoxy-phenyl)ethanoylamino]-3-methyl-butanoyl]amino]-4-hydroxy-pentanoic acid

Formula

C26 H33 Br N2 O6 S

Formal charge

0

Molecular weight

581.519 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Brc1cc(c(OC)cc1)CC(=O)NC(C(=O)NC(CC(=O)O)C(O)CSCc2ccccc2)C(C)C
SMILES CACTVS 3.370 COc1ccc(Br)cc1CC(=O)N[CH](C(C)C)C(=O)N[CH](CC(O)=O)[CH](O)CSCc2ccccc2
SMILES OpenEye OEToolkits 1.7.0 CC(C)C(C(=O)NC(CC(=O)O)C(CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br
Canonical SMILES CACTVS 3.370 COc1ccc(Br)cc1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)[C@H](O)CSCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)[C@@H](CSCc1ccccc1)O)NC(=O)Cc2cc(ccc2OC)Br

IUPAC InChI

InChI=1S/C26H33BrN2O6S/c1-16(2)25(29-23(31)12-18-11-19(27)9-10-22(18)35-3)26(34)28-20(13-24(32)33)21(30)15-36-14-17-7-5-4-6-8-17/h4-11,16,20-21,25,30H,12-15H2,1-3H3,(H,28,34)(H,29,31)(H,32,33)/t20-,21+,25-/m0/s1

IUPAC InChI key

IQHLJYZLDAEITK-BKSPAHHJSA-N
0ZZ

wwPDB Information

Atom count

69 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-15

Last modified at

2011-07-13

Status

Released

Obsoleted

Not Assigned