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- ChemComp-LA1: (2R)-2-[3-ISOBUTYL-2,5-DIOXO-4-(QUINOLIN-3-YLMETHYL)-1,4-DIAZEPAN... -

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Basic information

EntryDatabase: PDB chemical components / ID: LA1
NameName: (2R)-2-[3-isobutyl-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-N-methyl-3-(2-naphthyl)propanamide
Synonyms: (S)-2-((S)-3-ISOBUTYL-2,5-DIOXO-4-QUINOLIN-3-YLMETHYL-[1,4]DIAZEPAN-1YL)-N-METHYL-3-NAPHTALEN-2-YL-PROPIONAMIDE

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Chemical information

Composition
Formula: C33H36N4O3 / Number of atoms: 76 / Formula weight: 536.664 / Formal charge: 0
Others

1xuo

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LA1 / Model coordinates PDB-ID: 1XUO
History
Create componentNov 1, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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(NC)C(N1C(=O)C(N(C(=O)CC1)Cc2cc3ccccc3nc2)CC(C)C)Cc5cc4ccccc4cc5
CACTVS 3.341CNC(=O)[CH](Cc1ccc2ccccc2c1)N3CCC(=O)N(Cc4cnc5ccccc5c4)[CH](CC(C)C)C3=O
OpenEye OEToolkits 1.5.0CC(C)CC1C(=O)N(CCC(=O)N1Cc2cc3ccccc3nc2)C(Cc4ccc5ccccc5c4)C(=O)NC

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SMILES CANONICAL

CACTVS 3.341CNC(=O)[C@H](Cc1ccc2ccccc2c1)N3CCC(=O)N(Cc4cnc5ccccc5c4)[C@@H](CC(C)C)C3=O
OpenEye OEToolkits 1.5.0CC(C)C[C@H]1C(=O)N(CCC(=O)N1Cc2cc3ccccc3nc2)[C@@H](Cc4ccc5ccccc5c4)C(=O)NC

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InChI

InChI 1.03InChI=1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1

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InChIKey

InChI 1.03COVPLULNDBDXTN-KYJUHHDHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide
OpenEye OEToolkits 1.5.0(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-naphthalen-2-yl-propanamide

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PDB entries

Showing all 1 items

PDB-1xuo:
X-ray structure of LFA-1 I-domain bound to a 1,4-diazepane-2,5-dione inhibitor at 1.8A resolution

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