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4UF : Summary

Code

4UF

One-letter code

X

Molecule name

4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
OpenEye OEToolkits 1.9.2 4-[[[5-(2-ethoxycarbonyl-1H-indol-5-yl)-1-methyl-pyrazol-3-yl]carbonylamino]methyl]benzoic acid

Formula

C24 H22 N4 O5

Formal charge

0

Molecular weight

446.455 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c4cc(C(=O)OCC)nc4ccc1c3cc(C(=O)NCc2ccc(C(=O)O)cc2)nn3C
SMILES CACTVS 3.385 CCOC(=O)c1[nH]c2ccc(cc2c1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(O)=O
SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)c1cc2cc(ccc2[nH]1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(=O)O
Canonical SMILES CACTVS 3.385 CCOC(=O)c1[nH]c2ccc(cc2c1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)c1cc2cc(ccc2[nH]1)c3cc(nn3C)C(=O)NCc4ccc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)

IUPAC InChI key

MMJPVSDTLGFIQW-UHFFFAOYSA-N
4UF

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-28

Last modified at

2015-06-12

Status

Released

Obsoleted

Not Assigned