Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

U2H : Summary

Code

U2H

One-letter code

X

Molecule name

~{N}-methyl-~{N}-[(5-phenylmethoxy-1~{H}-indol-3-yl)methyl]propan-1-amine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-methyl-~{N}-[(5-phenylmethoxy-1~{H}-indol-3-yl)methyl]propan-1-amine

Formula

C20 H24 N2 O

Formal charge

0

Molecular weight

308.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
SMILES OpenEye OEToolkits 2.0.7 CCCN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3
Canonical SMILES CACTVS 3.385 CCCN(C)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCN(C)Cc1c[nH]c2c1cc(cc2)OCc3ccccc3

IUPAC InChI

InChI=1S/C20H24N2O/c1-3-11-22(2)14-17-13-21-20-10-9-18(12-19(17)20)23-15-16-7-5-4-6-8-16/h4-10,12-13,21H,3,11,14-15H2,1-2H3

IUPAC InChI key

IWUWPBUWKVJQPU-UHFFFAOYSA-N
U2H

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-11

Last modified at

2024-02-02

Status

Released

Obsoleted

Not Assigned