ChemComp-0JM: (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-...

Basic information

• Entry: Database: PDB chemical components / ID: 0JM
• Name: Name: (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carbo; Synonyms: Carbenicillin

Chemical information

Composition

Formula: C₁₇H₂₀N₂O₆S / Number of atoms: 46 / Formula weight: 380.416 / Formal charge: 0

Others

4gcq

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: 0JM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4GCQ

History

Create component	Aug 13, 2012
Initial release	Dec 14, 2012
Modify synonyms	Jun 5, 2020

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• ACDLabs 12.01: O=C(O)C(c1ccccc1)C(=O)NC3C(O)N2C(C(=O)O)C(SC23)(C)C
• CACTVS 3.370: CC1(C)S[CH]2[CH](NC(=O)[CH](C(O)=O)c3ccccc3)[CH](O)N2[CH]1C(O)=O
• OpenEye OEToolkits 1.7.6: CC1(C(N2C(C(C2S1)NC(=O)C(c3ccccc3)C(=O)O)O)C(=O)O)C

SMILES CANONICAL

• CACTVS 3.370: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(O)=O)c3ccccc3)[C@@H](O)N2[C@H]1C(O)=O
• OpenEye OEToolkits 1.7.6: CC1([C@@H](N2[C@@H]([C@H]([C@H]2S1)NC(=O)[C@@H](c3ccccc3)C(=O)O)O)C(=O)O)C

InChI

• InChI 1.03: InChI=1S/C17H20N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,13-14,21H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10-,11+,13-,14-/m1/s1

InChIKey

• InChI 1.03: ASNJKAXIMWOZDG-KHQUWSPVSA-N

SYSTEMATIC NAME

• ACDLabs 12.01: (2S,5R,6R,7R)-6-{[(2R)-2-carboxy-2-phenylacetyl]amino}-7-hydroxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• OpenEye OEToolkits 1.7.6: (2S,5R,6R,7R)-3,3-dimethyl-7-oxidanyl-6-[[(2R)-3-oxidanyl-3-oxidanylidene-2-phenyl-propanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

PDB entries

Showing all 1 items

PDB-4gcq:
Crystal Structure of E. coli OmpF porin in complex with Carbenicillin