Chemical Components in the PDB

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E5R : Summary

Code

E5R

One-letter code

X

Molecule name

(3R)-3-[[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (3~{R})-3-[[(3~{R})-3-methylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

Formula

C16 H21 N O4

Formal charge

0

Molecular weight

291.342 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
SMILES OpenEye OEToolkits 2.0.7 CC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O
Canonical SMILES CACTVS 3.385 C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O

IUPAC InChI

InChI=1S/C16H21NO4/c1-10-3-2-4-17(8-10)9-13-6-11-5-12(18)7-14(19)15(11)16(20)21-13/h5,7,10,13,18-19H,2-4,6,8-9H2,1H3/t10-,13-/m1/s1

IUPAC InChI key

ZNIKUZOBPQNYBK-ZWNOBZJWSA-N
E5R

wwPDB Information

Atom count

42 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-21

Last modified at

2021-05-14

Status

Released

Obsoleted

Not Assigned