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O6P : Summary

Code

O6P

One-letter code

X

Molecule name

Doripenem

Systematic names

ProgramVersionName
ACDLabs 12.01 (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (4~{R},5~{S},6~{S})-4-methyl-6-[(1~{R})-1-oxidanylethyl]-7-oxidanylidene-3-[(3~{S},5~{S})-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Formula

C15 H24 N4 O6 S2

Formal charge

0

Molecular weight

420.504 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2(C(SC1CC(CNS(N)(=O)=O)NC1)=C(C(O)=O)N3C2C(C3=O)C(C)O)C
SMILES CACTVS 3.385 C[CH](O)[CH]1[CH]2[CH](C)C(=C(N2C1=O)C(O)=O)S[CH]3CN[CH](CN[S](N)(=O)=O)C3
SMILES OpenEye OEToolkits 2.0.7 CC1C2C(C(=O)N2C(=C1SC3CC(NC3)CNS(=O)(=O)N)C(=O)O)C(C)O
Canonical SMILES CACTVS 3.385 C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@H](CN[S](N)(=O)=O)C3
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O

IUPAC InChI

InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1

IUPAC InChI key

AVAACINZEOAHHE-VFZPANTDSA-N
O6P

wwPDB Information

Atom count

51 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2019-06-12

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned