Chemical Components in the PDB

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D8M : Summary

Code

D8M

One-letter code

X

Molecule name

2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxytetrahydrofuran-2-yl]-N-(pyridin-2-ylmethyl)acetamide (non-preferred name)
OpenEye OEToolkits 2.0.6 2-[(2~{S},3~{R},4~{S},5~{R})-5-(aminomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-~{N}-(pyridin-2-ylmethyl)ethanamide

Formula

C13 H19 N3 O4

Formal charge

0

Molecular weight

281.308 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC2C(CC(=O)NCc1ccccn1)OC(C2O)CN
SMILES CACTVS 3.385 NC[CH]1O[CH](CC(=O)NCc2ccccn2)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CNC(=O)CC2C(C(C(O2)CN)O)O
Canonical SMILES CACTVS 3.385 NC[C@H]1O[C@@H](CC(=O)NCc2ccccn2)[C@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CNC(=O)C[C@H]2[C@@H]([C@@H]([C@H](O2)CN)O)O

IUPAC InChI

InChI=1S/C13H19N3O4/c14-6-10-13(19)12(18)9(20-10)5-11(17)16-7-8-3-1-2-4-15-8/h1-4,9-10,12-13,18-19H,5-7,14H2,(H,16,17)/t9-,10+,12-,13+/m0/s1

IUPAC InChI key

BIGFPMOCLWRIMB-JULQROHOSA-N
D8M

wwPDB Information

Atom count

39 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-23

Last modified at

2020-04-17

Status

Released

Obsoleted

Not Assigned