Chemical Components in the PDB

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54M : Summary

Code

54M

One-letter code

X

Molecule name

(5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(4-methoxyphenyl)-2-[3-(pyrimidin-5-yl)phenyl]-3,4-dihydro-2H-pyrrol-5-amine
OpenEye OEToolkits 1.9.2 (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine

Formula

C21 H20 N4 O

Formal charge

0

Molecular weight

344.41 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(c1ccc(cc1)C2(N=C(N)CC2)c3cc(ccc3)c4cncnc4)C
SMILES CACTVS 3.385 COc1ccc(cc1)[C]2(CCC(=N2)N)c3cccc(c3)c4cncnc4
SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1)C2(CCC(=N2)N)c3cccc(c3)c4cncnc4
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)[C@]2(CCC(=N2)N)c3cccc(c3)c4cncnc4
Canonical SMILES OpenEye OEToolkits 1.9.2 COc1ccc(cc1)[C@]2(CCC(=N2)N)c3cccc(c3)c4cncnc4

IUPAC InChI

InChI=1S/C21H20N4O/c1-26-19-7-5-17(6-8-19)21(10-9-20(22)25-21)18-4-2-3-15(11-18)16-12-23-14-24-13-16/h2-8,11-14H,9-10H2,1H3,(H2,22,25)/t21-/m1/s1

IUPAC InChI key

MLDNPVIFXVSEGX-OAQYLSRUSA-N
54M

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-16

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned