Chemical Components in the PDB

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5IK : Summary

Code

5IK

One-letter code

X

Molecule name

4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one

Formula

C26 H25 N O4

Formal charge

0

Molecular weight

415.481 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1ccccc1)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2
SMILES OpenEye OEToolkits 2.0.7 CN(Cc1ccccc1)Cc2ccc(cc2)COc3ccc4c(c3)OC(=O)C=C4CO
Canonical SMILES CACTVS 3.385 CN(Cc1ccccc1)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(Cc1ccccc1)Cc2ccc(cc2)COc3ccc4c(c3)OC(=O)C=C4CO

IUPAC InChI

InChI=1S/C26H25NO4/c1-27(15-19-5-3-2-4-6-19)16-20-7-9-21(10-8-20)18-30-23-11-12-24-22(17-28)13-26(29)31-25(24)14-23/h2-14,28H,15-18H2,1H3

IUPAC InChI key

RTJRBYKZQSYWCM-UHFFFAOYSA-N
5IK

wwPDB Information

Atom count

56 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-07-12

Last modified at

2022-04-01

Status

Released

Obsoleted

Not Assigned