Chemical Components in the PDB

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ZPZ : Summary

Code

ZPZ

One-letter code

X

Molecule name

N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-4-{4-[(1S)-1-hydroxyethyl]-1H-1,2,3-triazol-1-yl}-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.7.6 N3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-N1-[(2S,3S)-3-oxidanyl-4-[4-[(1S)-1-oxidanylethyl]-1,2,3-triazol-1-yl]-1-phenyl-butan-2-yl]benzene-1,3-dicarboxamide

Formula

C32 H37 F N6 O6 S

Formal charge

0

Molecular weight

652.736 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)C(NC(=O)c2cc(cc(N(C)S(=O)(=O)C)c2)C(=O)NC(C(O)Cn3nnc(c3)C(O)C)Cc4ccccc4)C
SMILES CACTVS 3.370 C[CH](O)c1cn(C[CH](O)[CH](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[CH](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)nn1
SMILES OpenEye OEToolkits 1.7.6 CC(c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)NC(Cc3ccccc3)C(Cn4cc(nn4)C(C)O)O
Canonical SMILES CACTVS 3.370 C[C@H](O)c1cn(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c3cc(cc(c3)C(=O)N[C@H](C)c4ccc(F)cc4)N(C)[S](C)(=O)=O)nn1
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1ccc(cc1)F)NC(=O)c2cc(cc(c2)N(C)S(=O)(=O)C)C(=O)N[C@@H](Cc3ccccc3)[C@H](Cn4cc(nn4)[C@H](C)O)O

IUPAC InChI

InChI=1S/C32H37FN6O6S/c1-20(23-10-12-26(33)13-11-23)34-31(42)24-15-25(17-27(16-24)38(3)46(4,44)45)32(43)35-28(14-22-8-6-5-7-9-22)30(41)19-39-18-29(21(2)40)36-37-39/h5-13,15-18,20-21,28,30,40-41H,14,19H2,1-4H3,(H,34,42)(H,35,43)/t20-,21+,28+,30+/m1/s1

IUPAC InChI key

CUYAHRWSXUTTQB-PELBXYKSSA-N
ZPZ

wwPDB Information

Atom count

83 (46 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-08

Last modified at

2012-11-16

Status

Released

Obsoleted

Not Assigned