Chemical Components in the PDB

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5X9 : Summary

Code

5X9

One-letter code

X

Molecule name

1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

Formula

C25 H24 N6 O3

Formal charge

0

Molecular weight

456.496 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5cn(C)nn5
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nn1)C2CC2c3c(cnn3c4cccc(c4)c5cccc(c5)C(=O)N(C)C)C(=O)O
Canonical SMILES CACTVS 3.385 CN(C)C(=O)c1cccc(c1)c2cccc(c2)n3ncc(C(O)=O)c3[C@@H]4C[C@H]4c5cn(C)nn5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1cc(nn1)[C@@H]2C[C@H]2c3c(cnn3c4cccc(c4)c5cccc(c5)C(=O)N(C)C)C(=O)O

IUPAC InChI

InChI=1S/C25H24N6O3/c1-29(2)24(32)17-8-4-6-15(10-17)16-7-5-9-18(11-16)31-23(21(13-26-31)25(33)34)20-12-19(20)22-14-30(3)28-27-22/h4-11,13-14,19-20H,12H2,1-3H3,(H,33,34)/t19-,20-/m1/s1

IUPAC InChI key

RSPIKPFHLPIDKV-WOJBJXKFSA-N
5X9

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-14

Last modified at

2021-11-12

Status

Released

Obsoleted

Not Assigned