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- ChemComp-KRZ: (2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylam... -

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Basic information

EntryDatabase: PDB chemical components / ID: KRZ
NameName: (2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid

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Chemical information

Composition
Formula: C20H25IN4O9 / Number of atoms: 59 / Formula weight: 592.338 / Formal charge: 0
Others

6s1x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KRZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6S1X
History
Create componentJun 19, 2019
Initial releaseMay 13, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.385OC(=O)CC[CH](NC(=O)NCC[CH](NC(=O)CCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NCCC(=O)NC(CCNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)I

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SMILES CANONICAL

CACTVS 3.385OC(=O)CC[C@H](NC(=O)NCC[C@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NCCC(=O)N[C@@H](CCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)I

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InChI

InChI 1.03InChI=1S/C20H25IN4O9/c21-12-3-1-11(2-4-12)17(29)22-10-8-15(26)24-14(19(32)33)7-9-23-20(34)25-13(18(30)31)5-6-16(27)28/h1-4,13-14H,5-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14-/m0/s1

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InChIKey

InChI 1.03GMICYHSMDRPTBB-KBPBESRZSA-N

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PDB entries

Showing all 1 items

PDB-6s1x:
X-ray structure of human glutamate carboxypeptidase II (GCPII)-E424M inactive mutant, in complex with a inhibitor KB1160

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