Chemical Components in the PDB

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044 : Summary

Code

044

One-letter code

X

Molecule name

N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-[(2R)-2-hydroxypropyl]-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
OpenEye OEToolkits 1.7.2 N-[3-fluoranyl-4-(7-methoxyquinolin-4-yl)oxy-phenyl]-5-methyl-3-oxidanylidene-1-[(2R)-2-oxidanylpropyl]-2-phenyl-pyrazole-4-carboxamide

Formula

C30 H27 F N4 O5

Formal charge

0

Molecular weight

542.558 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc3c(Oc1c2ccc(OC)cc2ncc1)ccc(c3)NC(=O)C=5C(=O)N(c4ccccc4)N(C=5C)CC(O)C
SMILES CACTVS 3.370 COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[CH](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
SMILES OpenEye OEToolkits 1.7.2 CC1=C(C(=O)N(N1CC(C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC
Canonical SMILES CACTVS 3.370 COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(C[C@@H](C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
Canonical SMILES OpenEye OEToolkits 1.7.2 CC1=C(C(=O)N(N1C[C@@H](C)O)c2ccccc2)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4ccc(c5)OC

IUPAC InChI

InChI=1S/C30H27FN4O5/c1-18(36)17-34-19(2)28(30(38)35(34)21-7-5-4-6-8-21)29(37)33-20-9-12-27(24(31)15-20)40-26-13-14-32-25-16-22(39-3)10-11-23(25)26/h4-16,18,36H,17H2,1-3H3,(H,33,37)/t18-/m1/s1

IUPAC InChI key

OHLUERTUZNIQEE-GOSISDBHSA-N
044

wwPDB Information

Atom count

67 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-10-14

Last modified at

2012-02-17

Status

Released

Obsoleted

Not Assigned