Chemical Components in the PDB

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7HF : Summary

Code

7HF

One-letter code

X

Molecule name

1-[(3S,4R)-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[(3~{S},4~{R})-4-[3,4-bis(fluoranyl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(5-ethoxy-4-methyl-2-phenyl-pyrazol-3-yl)urea

Formula

C26 H31 F2 N5 O3

Formal charge

0

Molecular weight

499.553 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1nn(c2ccccc2)c(NC(=O)N[CH]3CN(CCOC)C[CH]3c4ccc(F)c(F)c4)c1C
SMILES OpenEye OEToolkits 2.0.6 CCOc1c(c(n(n1)c2ccccc2)NC(=O)NC3CN(CC3c4ccc(c(c4)F)F)CCOC)C
Canonical SMILES CACTVS 3.385 CCOc1nn(c2ccccc2)c(NC(=O)N[C@@H]3CN(CCOC)C[C@H]3c4ccc(F)c(F)c4)c1C
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1c(c(n(n1)c2ccccc2)NC(=O)N[C@@H]3CN(C[C@H]3c4ccc(c(c4)F)F)CCOC)C

IUPAC InChI

InChI=1S/C26H31F2N5O3/c1-4-36-25-17(2)24(33(31-25)19-8-6-5-7-9-19)30-26(34)29-23-16-32(12-13-35-3)15-20(23)18-10-11-21(27)22(28)14-18/h5-11,14,20,23H,4,12-13,15-16H2,1-3H3,(H2,29,30,34)/t20-,23+/m0/s1

IUPAC InChI key

SQGLEZDWHPDRDX-NZQKXSOJSA-N
7HF

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-31

Last modified at

2017-02-17

Status

Released

Obsoleted

Not Assigned