Chemical Components in the PDB

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SRJ : Summary

Code

SRJ

One-letter code

X

Molecule name

(3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (3~{S})-2-(cyclopropylmethyl)-3-[(~{S})-oxidanyl(phenyl)methyl]-2-azabicyclo[2.2.2]octan-4-ol

Formula

C18 H25 N O2

Formal charge

0

Molecular weight

287.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O[CH]([CH]1N(CC2CC2)C3CCC1(O)CC3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)C(C2C3(CCC(N2CC4CC4)CC3)O)O
Canonical SMILES CACTVS 3.385 O[C@H]([C@@H]1N(CC2CC2)C3CCC1(O)CC3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)[C@@H]([C@H]2C3(CCC(N2CC4CC4)CC3)O)O

IUPAC InChI

InChI=1S/C18H25NO2/c20-16(14-4-2-1-3-5-14)17-18(21)10-8-15(9-11-18)19(17)12-13-6-7-13/h1-5,13,15-17,20-21H,6-12H2/t15-,16-,17-,18-/m0/s1

IUPAC InChI key

DSFDQDMNXHLFAV-XSLAGTTESA-N
SRJ

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

2020-03-11

Last modified at

2020-07-17

Status

Released

Obsoleted

Not Assigned