Chemical Components in the PDB

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SCM : Summary

Code

SCM

One-letter code

X

Molecule name

SPECTINOMYCIN

Synonyms

ACTINOSPECTACIN
ESPECTINOMICINA
CHX-3101

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-4a,7,9-trihydroxy-2-methyl-6,8-bis(methylamino)decahydro-4H-pyrano[2,3-b][1,4]benzodioxin-4-one

Formula

C14 H24 N2 O7

Formal charge

0

Molecular weight

332.35 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C2(OC3C(NC)C(O)C(NC)C(O)C3OC2OC(C1)C)O
SMILES CACTVS 3.341 CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3=O)O[CH]2[CH]1O
SMILES OpenEye OEToolkits 1.5.0 CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O
Canonical SMILES CACTVS 3.341 CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3=O)O[C@@H]2[C@H]1O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O

IUPAC InChI

InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

IUPAC InChI key

UNFWWIHTNXNPBV-WXKVUWSESA-N
SCM

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-25

Last modified at

2020-05-27

Status

Released

Obsoleted

Not Assigned