Chemical Components in the PDB

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HW1 : Summary

Code

HW1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H33 N5 O

Formal charge

0

Molecular weight

383.53 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(CCCCCc1nc(N)cc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
SMILES CACTVS 3.370 Cc1cc(N)nc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C

IUPAC InChI

InChI=1S/C22H33N5O/c1-15-8-18(26-21(23)10-15)6-4-3-5-7-28-20-14-25-13-17(20)12-19-9-16(2)11-22(24)27-19/h8-11,17,20,25H,3-7,12-14H2,1-2H3,(H2,23,26)(H2,24,27)/t17-,20+/m1/s1

IUPAC InChI key

WKAYHKZPKWNKSL-XLIONFOSSA-N
HW1

wwPDB Information

Atom count

61 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-09

Last modified at

2012-07-06

Status

Released

Obsoleted

Not Assigned