Chemical Components in the PDB

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O3P : Summary

Code

O3P

One-letter code

X

Molecule name

N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide
OpenEye OEToolkits 2.0.7 ~{N}-[3-[4-[[2-azanylethyl(methyl)amino]methyl]-1~{H}-pyrrol-3-yl]phenyl]prop-2-enamide

Formula

C17 H22 N4 O

Formal charge

0

Molecular weight

298.383 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O
SMILES CACTVS 3.385 CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2
SMILES OpenEye OEToolkits 2.0.7 CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C
Canonical SMILES CACTVS 3.385 CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C

IUPAC InChI

InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22)

IUPAC InChI key

HVDMIAFOVVMNJF-UHFFFAOYSA-N
O3P

wwPDB Information

Atom count

44 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-06

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned