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- ChemComp-X5F: 2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: X5F
NameName: 2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid

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Chemical information

Composition
Formula: C24H29N5O10S / Number of atoms: 69 / Formula weight: 579.58 / Formal charge: 0
Others

8eyl

Type: non-polymer / PDB classification: HETAIN / Three letter code: X5F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8EYL
History
Create componentOct 28, 2022
Initial releaseFeb 22, 2023
External linksUniChem / ChemSpider / PubChem / 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 12.01O=S(N)(=O)c1ccc(cc1)C(=O)NCCOCCNc1cccc(C(=O)NC(CCC(=O)O)C(N)=O)c1C(=O)O
CACTVS 3.385NC(=O)[CH](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)[C@@H](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N)C(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N

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InChI

InChI 1.06InChI=1S/C24H29N5O10S/c25-21(32)18(8-9-19(30)31)29-23(34)16-2-1-3-17(20(16)24(35)36)27-10-12-39-13-11-28-22(33)14-4-6-15(7-5-14)40(26,37)38/h1-7,18,27H,8-13H2,(H2,25,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H2,26,37,38)/t18-/m1/s1

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InChIKey

InChI 1.06BGBYSJKQYBBRTL-GOSISDBHSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(2R)-1-amino-4-carboxy-1-oxobutan-2-yl]carbamoyl}-6-({2-[2-(4-sulfamoylbenzamido)ethoxy]ethyl}amino)benzoic acid (non-preferred name)
OpenEye OEToolkits 2.0.72-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid

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PDB entries

Showing all 1 items

PDB-8eyl:
Human Carbonic Anhydrase II with Tert-butyl (2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethyl)carbamate

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