Chemical Components in the PDB

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1II : Summary

Code

1II

One-letter code

X

Molecule name

3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one

Formula

C28 H29 F2 N3 O

Formal charge

0

Molecular weight

461.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)NC(=O)N2C3CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F
Canonical SMILES CACTVS 3.385 Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)NC(=O)N2C3CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F

IUPAC InChI

InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)

IUPAC InChI key

YVUQSNJEYSNKRX-UHFFFAOYSA-N
1II

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-23

Last modified at

2022-04-29

Status

Released

Obsoleted

Not Assigned