Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

IP1 : Summary

Code

IP1

One-letter code

X

Molecule name

ISOPENICILLIN N

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S,5R,6R)-6-{[(5S)-5-amino-5-carboxypentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
OpenEye OEToolkits 1.5.0 (2S,5R,6R)-6-[[(5S)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Formula

C14 H21 N3 O6 S

Formal charge

0

Molecular weight

359.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1N2C(=O)C(NC(=O)CCCC(C(=O)O)N)C2SC1(C)C
SMILES CACTVS 3.341 CC1(C)S[CH]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)N2[CH]1C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC1(C(N2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C
Canonical SMILES CACTVS 3.341 CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)N2[C@H]1C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C

IUPAC InChI

InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9-,11+/m0/s1

IUPAC InChI key

MIFYHUACUWQUKT-GTQWGBSQSA-N
IP1

wwPDB Information

Atom count

45 (24 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

2011-06-04

Status

Released

Obsoleted

Not Assigned