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- ChemComp-XX5: (S,S)-2-{1-CARBOXY-2-[3-(3,5-DICHLORO-BENZYL)-3H-IMIDAZOL-4-YL]-E... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: XX5
NameName: (S,S)-2-{1-carboxy-2-[3-(3,5-dichloro-benzyl)-3H-imidazol-4-yl]-ethylamino}-4-methyl-pentanoic acid
Synonyms: MLN-4760

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Chemical information

Composition
Formula: C19H23Cl2N3O4 / Number of atoms: 51 / Formula weight: 428.31 / Formal charge: 0
Others

1r4l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XX5 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1R4L
History
Create componentOct 30, 2003
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / 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(O)C(NC(C(=O)O)Cc1cncn1Cc2cc(Cl)cc(Cl)c2)CC(C)C
CACTVS 3.341CC(C)C[CH](N[CH](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)NC(Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O

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SMILES CANONICAL

CACTVS 3.341CC(C)C[C@H](N[C@@H](Cc1cncn1Cc2cc(Cl)cc(Cl)c2)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)O)N[C@@H](Cc1cncn1Cc2cc(cc(c2)Cl)Cl)C(=O)O

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InChI

InChI 1.03InChI=1S/C19H23Cl2N3O4/c1-11(2)3-16(18(25)26)23-17(19(27)28)7-15-8-22-10-24(15)9-12-4-13(20)6-14(21)5-12/h4-6,8,10-11,16-17,23H,3,7,9H2,1-2H3,(H,25,26)(H,27,28)/t16-,17-/m0/s1

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InChIKey

InChI 1.03NTCCRGGIJNDEAB-IRXDYDNUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1S)-1-carboxy-3-methylbutyl]-3-(3,5-dichlorobenzyl)-L-histidine
OpenEye OEToolkits 1.5.0(2S)-2-[[(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-hydroxy-1-oxo-propan-2-yl]amino]-4-methyl-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1r4l:
Inhibitor Bound Human Angiotensin Converting Enzyme-Related Carboxypeptidase (ACE2)

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