Chemical Components in the PDB

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H2H : Summary

Code

H2H

One-letter code

X

Molecule name

(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide

Formula

C19 H22 F N3 O6 S

Formal charge

0

Molecular weight

439.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
SMILES OpenEye OEToolkits 2.0.6 CC(CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 COc1ccc(c(F)c1)c2cn3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@](CCN1Cc2cc(cn2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C

IUPAC InChI

InChI=1S/C19H22FN3O6S/c1-19(17(24)21-26,30(3,27)28)6-7-22-11-13-8-12(10-23(13)18(22)25)15-5-4-14(29-2)9-16(15)20/h4-5,8-10,26H,6-7,11H2,1-3H3,(H,21,24)/t19-/m1/s1

IUPAC InChI key

ICRQKLIZNPTHKX-LJQANCHMSA-N
H2H

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-09

Last modified at

2019-12-13

Status

Released

Obsoleted

Not Assigned