Chemical Components in the PDB

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5L6 : Summary

Code

5L6

One-letter code

X

Molecule name

N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-N-({4-[4-(propan-2-yloxy)phenyl]-1H-pyrrol-3-yl}methyl)ethane-1,2-diamine
OpenEye OEToolkits 1.9.2 N'-methyl-N'-[[4-(4-propan-2-yloxyphenyl)-1H-pyrrol-3-yl]methyl]ethane-1,2-diamine

Formula

C17 H25 N3 O

Formal charge

0

Molecular weight

287.4 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc(ccc1OC(C)C)c2c(cnc2)CN(CCN)C
SMILES CACTVS 3.385 CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN
SMILES OpenEye OEToolkits 1.9.2 CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN
Canonical SMILES CACTVS 3.385 CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN
Canonical SMILES OpenEye OEToolkits 1.9.2 CC(C)Oc1ccc(cc1)c2c[nH]cc2CN(C)CCN

IUPAC InChI

InChI=1S/C17H25N3O/c1-13(2)21-16-6-4-14(5-7-16)17-11-19-10-15(17)12-20(3)9-8-18/h4-7,10-11,13,19H,8-9,12,18H2,1-3H3

IUPAC InChI key

FMTVWAGUJRUAKE-UHFFFAOYSA-N
5L6

wwPDB Information

Atom count

46 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-10-16

Last modified at

2015-12-04

Status

Released

Obsoleted

Not Assigned