Chemical Components in the PDB

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XD5 : Summary

Code

XD5

One-letter code

X

Molecule name

[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(1~{R},2~{S},4~{S})-2-bicyclo[2.2.1]heptanyl] 4-azanylbenzoate

Formula

C14 H17 N O2

Formal charge

0

Molecular weight

231.29 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(cc1)C(=O)O[CH]2C[CH]3CC[CH]2C3
SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)OC2CC3CCC2C3)N
Canonical SMILES CACTVS 3.385 Nc1ccc(cc1)C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C(=O)O[C@H]2C[C@H]3CC[C@@H]2C3)N

IUPAC InChI

InChI=1S/C14H17NO2/c15-12-5-3-10(4-6-12)14(16)17-13-8-9-1-2-11(13)7-9/h3-6,9,11,13H,1-2,7-8,15H2/t9-,11+,13-/m0/s1

IUPAC InChI key

GVFBCMCEUNYYSX-NDMJEZRESA-N
XD5

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-08-10

Last modified at

2019-02-15

Status

Released

Obsoleted

Not Assigned