Chemical Components in the PDB

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HW0 : Summary

Code

HW0

One-letter code

X

Molecule name

6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-{[(3R,4R)-4-{[5-(6-aminopyridin-2-yl)pentyl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.6 6-[[(3R,4R)-4-[5-(6-azanylpyridin-2-yl)pentoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine

Formula

C21 H31 N5 O

Formal charge

0

Molecular weight

369.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(CCCCCc1nc(N)ccc1)C2C(CNC2)Cc3nc(N)cc(c3)C
SMILES CACTVS 3.370 Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCCCc3cccc(N)n3)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CC2CNCC2OCCCCCc3cccc(n3)N
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(N)n3)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCCCCc3cccc(n3)N

IUPAC InChI

InChI=1S/C21H31N5O/c1-15-10-18(26-21(23)11-15)12-16-13-24-14-19(16)27-9-4-2-3-6-17-7-5-8-20(22)25-17/h5,7-8,10-11,16,19,24H,2-4,6,9,12-14H2,1H3,(H2,22,25)(H2,23,26)/t16-,19+/m1/s1

IUPAC InChI key

ISEYRPTZYRJQPZ-APWZRJJASA-N
HW0

wwPDB Information

Atom count

58 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-23

Last modified at

2012-07-06

Status

Released

Obsoleted

Not Assigned