Chemical Components in the PDB

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K8Q : Summary

Code

K8Q

One-letter code

X

Molecule name

4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide

Formula

C19 H18 Br I N4 O2

Formal charge

0

Molecular weight

541.18 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I
Canonical SMILES CACTVS 3.385 Brc1cccc2N(C3CCN(CC3)C(=O)Nc4ccc(I)cc4)C(=O)Nc12
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)Br)NC(=O)N2C3CCN(CC3)C(=O)Nc4ccc(cc4)I

IUPAC InChI

InChI=1S/C19H18BrIN4O2/c20-15-2-1-3-16-17(15)23-19(27)25(16)14-8-10-24(11-9-14)18(26)22-13-6-4-12(21)5-7-13/h1-7,14H,8-11H2,(H,22,26)(H,23,27)

IUPAC InChI key

FZLKVWWPFOLPKF-UHFFFAOYSA-N
K8Q

wwPDB Information

Atom count

45 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-03

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned