Chemical Components in the PDB

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3I7 : Summary

Code

3I7

One-letter code

X

Molecule name

3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium

Systematic names

ProgramVersionName
ACDLabs 12.01 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propan-1-aminium
OpenEye OEToolkits 1.7.6 3-[2-(phenylcarbamoyl)-5-(1H-pyrazol-4-yl)phenoxy]propylazanium

Formula

C19 H21 N4 O2

Formal charge

1

Molecular weight

337.396 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c2c(OCCC[NH3+])cc(c1cnnc1)cc2)Nc3ccccc3
SMILES CACTVS 3.385 [NH3+]CCCOc1cc(ccc1C(=O)Nc2ccccc2)c3c[nH]nc3
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)c2ccc(cc2OCCC[NH3+])c3c[nH]nc3
Canonical SMILES CACTVS 3.385 [NH3+]CCCOc1cc(ccc1C(=O)Nc2ccccc2)c3c[nH]nc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)NC(=O)c2ccc(cc2OCCC[NH3+])c3c[nH]nc3

IUPAC InChI

InChI=1S/C19H20N4O2/c20-9-4-10-25-18-11-14(15-12-21-22-13-15)7-8-17(18)19(24)23-16-5-2-1-3-6-16/h1-3,5-8,11-13H,4,9-10,20H2,(H,21,22)(H,23,24)/p+1

IUPAC InChI key

KLMWPYHIMXLJIE-UHFFFAOYSA-O
3I7

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-05-13

Last modified at

2014-10-10

Status

Released

Obsoleted

Not Assigned