Chemical Components in the PDB

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ZPX : Summary

Code

ZPX

One-letter code

X

Molecule name

N-[(1R)-1-(4-fluorophenyl)ethyl]-N'-[(2S,3S)-3-hydroxy-1-phenyl-4-(1H-pyrazol-1-yl)butan-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-1-phenyl-4-(1H-pyrazol-1-yl)butan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
OpenEye OEToolkits 1.7.6 N1-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]-N3-[(2S,3S)-3-oxidanyl-1-phenyl-4-pyrazol-1-yl-butan-2-yl]benzene-1,3-dicarboxamide

Formula

C31 H34 F N5 O5 S

Formal charge

0

Molecular weight

607.696 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)Cn3nccc3)Cc4ccccc4)C
SMILES CACTVS 3.370 C[CH](NC(=O)c1cc(cc(c1)C(=O)N[CH](Cc2ccccc2)[CH](O)Cn3cccn3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
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(Cn4cccn4)O
Canonical SMILES CACTVS 3.370 C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)Cn3cccn3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
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](Cn4cccn4)O

IUPAC InChI

InChI=1S/C31H34FN5O5S/c1-21(23-10-12-26(32)13-11-23)34-30(39)24-17-25(19-27(18-24)36(2)43(3,41)42)31(40)35-28(16-22-8-5-4-6-9-22)29(38)20-37-15-7-14-33-37/h4-15,17-19,21,28-29,38H,16,20H2,1-3H3,(H,34,39)(H,35,40)/t21-,28+,29+/m1/s1

IUPAC InChI key

YTBFVFURRJQMRL-AUDJAPFVSA-N
ZPX

wwPDB Information

Atom count

77 (43 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