Chemical Components in the PDB

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IHM : Summary

Code

IHM

One-letter code

X

Molecule name

N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-{1-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(1-oxidopyridin-4-yl)ethyl]-1H-pyrazol-3-yl}phenyl)acetamide
OpenEye OEToolkits 1.7.6 N-[3-[1-[(1S)-1-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]-2-(1-oxidanidylpyridin-1-ium-4-yl)ethyl]pyrazol-3-yl]phenyl]ethanamide

Formula

C29 H28 F2 N4 O4

Formal charge

0

Molecular weight

534.554 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 FC(F)Oc2ccc(cc2OCC1CC1)C(n3nc(cc3)c4cccc(NC(=O)C)c4)Cc5cc[n+]([O-])cc5
SMILES CACTVS 3.370 CC(=O)Nc1cccc(c1)c2ccn(n2)[CH](Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OCC5CC5)c4
SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1cccc(c1)c2ccn(n2)C(Cc3cc[n+](cc3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F
Canonical SMILES CACTVS 3.370 CC(=O)Nc1cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+]([O-])cc3)c4ccc(OC(F)F)c(OCC5CC5)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)Nc1cccc(c1)c2ccn(n2)[C@@H](Cc3cc[n+](cc3)[O-])c4ccc(c(c4)OCC5CC5)OC(F)F

IUPAC InChI

InChI=1S/C29H28F2N4O4/c1-19(36)32-24-4-2-3-22(16-24)25-11-14-35(33-25)26(15-20-9-12-34(37)13-10-20)23-7-8-27(39-29(30)31)28(17-23)38-18-21-5-6-21/h2-4,7-14,16-17,21,26,29H,5-6,15,18H2,1H3,(H,32,36)/t26-/m0/s1

IUPAC InChI key

QEFVLMGONWRDJH-SANMLTNESA-N
IHM

wwPDB Information

Atom count

67 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-12-28

Last modified at

2012-01-13

Status

Released

Obsoleted

Not Assigned