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- ChemComp-YC2: N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbam... -

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Basic information

EntryDatabase: PDB chemical components / ID: YC2
NameName: N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid
Synonyms: (S)-2-(3-((S)-1-carboxy-(4-iodobenzamido)pentyl)ureido)pentanedioic acid

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Chemical information

Composition
Formula: C19H24IN3O8 / Number of atoms: 55 / Formula weight: 549.314 / Formal charge: 0
Others

3d7h

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: YC2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3D7H
History
Create componentJun 5, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04O=C(c1ccc(I)cc1)NCCCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O
CACTVS 3.341OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)I

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SMILES CANONICAL

CACTVS 3.341OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)I

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InChI

InChI 1.03InChI=1S/C19H24IN3O8/c20-12-6-4-11(5-7-12)16(26)21-10-2-1-3-13(17(27)28)22-19(31)23-14(18(29)30)8-9-15(24)25/h4-7,13-14H,1-3,8-10H2,(H,21,26)(H,24,25)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1

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InChIKey

InChI 1.03ROXRILBFJQYPNZ-KBPBESRZSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{[(1S)-1-carboxy-5-{[(4-iodophenyl)carbonyl]amino}pentyl]carbamoyl}-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S)-1-hydroxy-6-[(4-iodophenyl)carbonylamino]-1-oxo-hexan-2-yl]carbamoylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-3d7h:
A high resolution crystal structure of human glutamate carboxypeptidase II (GCPII) in a complex with DCIBzL, a urea-based inhibitor

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