Chemical Components in the PDB

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HW9 : Summary

Code

HW9

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C22 H32 N4 O

Formal charge

0

Molecular weight

368.516 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(CCCCCc1nccc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
SMILES CACTVS 3.370 Cc1ccnc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1ccnc(c1)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C
Canonical SMILES CACTVS 3.370 Cc1ccnc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1ccnc(c1)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C

IUPAC InChI

InChI=1S/C22H32N4O/c1-16-7-8-25-19(10-16)6-4-3-5-9-27-21-15-24-14-18(21)13-20-11-17(2)12-22(23)26-20/h7-8,10-12,18,21,24H,3-6,9,13-15H2,1-2H3,(H2,23,26)/t18-,21+/m1/s1

IUPAC InChI key

ZWYPXJQSZOXLSP-NQIIRXRSSA-N
HW9

wwPDB Information

Atom count

59 (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