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- ChemComp-XQP: (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: XQP
NameName: (2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid

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Chemical information

Composition
Formula: C20H22N6O10S / Number of atoms: 59 / Formula weight: 538.488 / Formal charge: 0
Others

7l91

Type: non-polymer / PDB classification: HETAIN / Three letter code: XQP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7L91
History
Create componentJan 4, 2021
Initial releaseFeb 9, 2022
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

ACDLabs 12.01C(O)(C(NC(=O)C(C(=O)O)c1ccc(cc1)O)(C2OCC(=C(C(O)=O)N2)CSc3n(C)nnn3)OC)=O
CACTVS 3.385CO[C](NC(=O)[CH](C(O)=O)c1ccc(O)cc1)([CH]2NC(=C(CO2)CSc3nnnn3C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cn1c(nnn1)SCC2=C(NC(OC2)C(C(=O)O)(NC(=O)C(c3ccc(cc3)O)C(=O)O)OC)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CO[C@](NC(=O)[C@H](C(O)=O)c1ccc(O)cc1)([C@@H]2NC(=C(CO2)CSc3nnnn3C)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7Cn1c(nnn1)SCC2=C(N[C@H](OC2)[C@@](C(=O)O)(NC(=O)[C@@H](c3ccc(cc3)O)C(=O)O)OC)C(=O)O

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InChI

InChI 1.03InChI=1S/C20H22N6O10S/c1-26-19(23-24-25-26)37-8-10-7-36-17(21-13(10)16(31)32)20(35-2,18(33)34)22-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,17,21,27H,7-8H2,1-2H3,(H,22,28)(H,29,30)(H,31,32)(H,33,34)/t12-,17-,20-/m1/s1

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InChIKey

InChI 1.03BNVHAJAUCCPJNC-WYAVIUHXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-2-[(R)-carboxy{[(2R)-2-carboxy-2-(4-hydroxyphenyl)acetyl]amino}methoxymethyl]-5-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,6-dihydro-2H-1,3-oxazine-4-carboxylic acid
OpenEye OEToolkits 2.0.7(2~{R})-2-[(1~{R})-1-[[(2~{R})-2-(4-hydroxyphenyl)-3-oxidanyl-3-oxidanylidene-propanoyl]amino]-1-methoxy-2-oxidanyl-2-oxidanylidene-ethyl]-5-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-3,6-dihydro-2~{H}-1,3-oxazine-4-carboxylic acid

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PDB entries

Showing all 6 items

PDB-7l91:
Structure of Metallo Beta-Lactamase L1 in a Complex with Hydrolyzed Moxalactam Determined by Pink-Beam Serial Crystallography

PDB-7uhm:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Cleaved Moxalactam (150 ms Snapshot)

PDB-7uhn:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Cleaved Moxalactam (300 ms Snapshot)

PDB-7uho:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Cleaved Moxalactam (500 ms Snapshot)

PDB-7uhp:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Cleaved Moxalactam (2000 ms Snapshot)

PDB-7uhq:
Time-Resolved Structure of Metallo Beta-Lactamase L1 in a Complex with Cleaved Moxalactam (4000 ms Snapshot)

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