Chemical Components in the PDB

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IMG : Summary

Code

IMG

One-letter code

X

Molecule name

1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZAGUANIN-9-YL)-D-RIBITOL

Synonyms

IMMUCILLIN-G

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
OpenEye OEToolkits 1.5.0 2-amino-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]-3,5-dihydropyrrolo[2,3-e]pyrimidin-4-one

Formula

C11 H15 N5 O4

Formal charge

0

Molecular weight

281.268 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1NC(=Nc2c1ncc2C3NC(CO)C(O)C3O)N
SMILES CACTVS 3.341 NC1=Nc2c(c[nH]c2C(=O)N1)[CH]3N[CH](CO)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)C(=O)NC(=N2)N)C3C(C(C(N3)CO)O)O
Canonical SMILES CACTVS 3.341 NC1=Nc2c(c[nH]c2C(=O)N1)[C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(c2c([nH]1)C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](N3)CO)O)O

IUPAC InChI

InChI=1S/C11H15N5O4/c12-11-15-5-3(1-13-7(5)10(20)16-11)6-9(19)8(18)4(2-17)14-6/h1,4,6,8-9,13-14,17-19H,2H2,(H3,12,15,16,20)/t4-,6+,8-,9+/m1/s1

IUPAC InChI key

KBIDJCVAURJXFG-PVEDRDFWSA-N
IMG

wwPDB Information

Atom count

35 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned