Chemical Components in the PDB

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03U : Summary

Code

03U

One-letter code

X

Molecule name

methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl 4-{[(2Z)-2-cyano-3-hydroxypent-2-enoyl]amino}-4'-fluorobiphenyl-2-carboxylate
OpenEye OEToolkits 1.7.2 methyl 5-[[(Z)-2-cyano-3-oxidanyl-pent-2-enoyl]amino]-2-(4-fluorophenyl)benzoate

Formula

C20 H17 F N2 O4

Formal charge

0

Molecular weight

368.358 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1cc(c(cc1)c2ccc(F)cc2)C(=O)OC)C(/C#N)=C(\O)CC
SMILES CACTVS 3.370 CCC(O)=C(C#N)C(=O)Nc1ccc(c2ccc(F)cc2)c(c1)C(=O)OC
SMILES OpenEye OEToolkits 1.7.2 CCC(=C(C#N)C(=O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F)O
Canonical SMILES CACTVS 3.370 CCC(/O)=C(C#N)/C(=O)Nc1ccc(c2ccc(F)cc2)c(c1)C(=O)OC
Canonical SMILES OpenEye OEToolkits 1.7.2 CC/C(=C(\C#N)/C(=O)Nc1ccc(c(c1)C(=O)OC)c2ccc(cc2)F)/O

IUPAC InChI

InChI=1S/C20H17FN2O4/c1-3-18(24)17(11-22)19(25)23-14-8-9-15(16(10-14)20(26)27-2)12-4-6-13(21)7-5-12/h4-10,24H,3H2,1-2H3,(H,23,25)/b18-17-

IUPAC InChI key

IYKUBGQVTQQVJG-ZCXUNETKSA-N
03U

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-05

Last modified at

2011-11-11

Status

Released

Obsoleted

Not Assigned