Chemical Components in the PDB

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UFD : Summary

Code

UFD

One-letter code

X

Molecule name

7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits 2.0.7 7-[(1~{R})-1-phenyl-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-3~{H}-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Formula

C28 H32 N6

Formal charge

0

Molecular weight

452.594 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cccc(c1)C(c3cc(nc2nnnc23)N)CCNC64CCC(CC4)(c5ccccc5)CC6
SMILES CACTVS 3.385 Nc1cc([CH](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)C(CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N
Canonical SMILES CACTVS 3.385 Nc1cc([C@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)[C@@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5cc(nc6c5nn[nH]6)N

IUPAC InChI

InChI=1S/C28H32N6/c29-24-19-23(25-26(31-24)33-34-32-25)22(20-7-3-1-4-8-20)11-18-30-28-15-12-27(13-16-28,14-17-28)21-9-5-2-6-10-21/h1-10,19,22,30H,11-18H2,(H3,29,31,32,33,34)/t22-,27-,28+/m1/s1

IUPAC InChI key

XBWRTBUYSVKILQ-OFEZKSIWSA-N
UFD

wwPDB Information

Atom count

66 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-14

Last modified at

2020-10-09

Status

Released

Obsoleted

Not Assigned