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- ChemComp-TVE: (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3... -

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Basic information

EntryDatabase: PDB chemical components / ID: TVE
NameName: (2~{S},3~{R},4~{R})-3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-5-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid

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Chemical information

Composition
Formula: C22H27N3O7S / Number of atoms: 60 / Formula weight: 477.531 / Formal charge: 0
Others

7bh5

Type: non-polymer / PDB classification: HETAIN / Three letter code: TVE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BH5
History
Create componentJan 13, 2021
Other modificationFeb 1, 2021
Modify linking typeJul 15, 2021
Initial releaseJul 21, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](O)[CH](C=O)C1=N[CH]([CH](SC2CNC(C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O
OpenEye OEToolkits 2.0.7CC1C(C(N=C1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)C(=O)Nc3cccc(c3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H](O)[C@@H](C=O)C1=N[C@H]([C@H](SC2CNC(C2)C(=O)Nc3cccc(c3)C(O)=O)[C@@H]1C)C(O)=O
OpenEye OEToolkits 2.0.7C[C@H]1[C@H]([C@@H](N=C1[C@H](C=O)[C@@H](C)O)C(=O)O)SC2C[C@H](NC2)C(=O)Nc3cccc(c3)C(=O)O

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InChI

InChI 1.03InChI=1S/C22H27N3O7S/c1-10-17(15(9-26)11(2)27)25-18(22(31)32)19(10)33-14-7-16(23-8-14)20(28)24-13-5-3-4-12(6-13)21(29)30/h3-6,9-11,14-16,18-19,23,27H,7-8H2,1-2H3,(H,24,28)(H,29,30)(H,31,32)/t10-,11-,14?,15-,16?,18-,19-/m1/s1

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InChIKey

InChI 1.03IYAWOFDGKUIGMU-BLNVEPNZSA-N

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PDB entries

Showing all 2 items

PDB-7bh5:
XFEL structure of the ertapenem-derived CTX-M-15 acylenzyme after mixing for 2 sec using a piezoelectric injector (PolyPico)

PDB-7bh7:
Room temperature, serial X-ray structure of the ertapenem-derived acylenzyme of CTX-M-15 (10 min soak) collected on fixed target chips at Diamond Light Source I24

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