Chemical Components in the PDB

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PNV : Summary

Code

PNV

One-letter code

X

Molecule name

(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID

Synonyms

PENICILLIN V

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 2.0.6 (2~{S},5~{R},6~{R})-3,3-dimethyl-7-oxidanylidene-6-(2-phenoxyethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Formula

C16 H18 N2 O5 S

Formal charge

0

Molecular weight

350.39 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(cccc1)OCC(NC2C(N3C2SC(C)(C)C3C(=O)O)=O)=O
SMILES CACTVS 3.385 CC1(C)S[CH]2[CH](NC(=O)COc3ccccc3)C(=O)N2[CH]1C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC1(C(N2C(S1)C(C2=O)NC(=O)COc3ccccc3)C(=O)O)C
Canonical SMILES CACTVS 3.385 CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)O)C

IUPAC InChI

InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

IUPAC InChI key

BPLBGHOLXOTWMN-MBNYWOFBSA-N
PNV

wwPDB Information

Atom count

42 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-14

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned