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- ChemComp-HQM: (1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylpheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: HQM
NameName: (1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid

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Chemical information

Composition
Formula: C28H37N3O3 / Number of atoms: 71 / Formula weight: 463.612 / Formal charge: 0
Others

6e43

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: HQM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6E43
History
Create componentJul 17, 2018
Initial releaseNov 14, 2018
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01CC(C)CN(C1CCCCC1)c3c(cc(C2C(C2)C(O)=O)cc3)NC(=O)Nc4ccc(cc4)C
CACTVS 3.385CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(C)cc3)[CH]4C[CH]4C(O)=O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)C3CCCCC3)C4CC4C(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)CN(C1CCCCC1)c2ccc(cc2NC(=O)Nc3ccc(C)cc3)[C@H]4C[C@H]4C(O)=O
OpenEye OEToolkits 2.0.6Cc1ccc(cc1)NC(=O)Nc2cc(ccc2N(CC(C)C)C3CCCCC3)[C@H]4C[C@H]4C(=O)O

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InChI

InChI 1.03InChI=1S/C28H37N3O3/c1-18(2)17-31(22-7-5-4-6-8-22)26-14-11-20(23-16-24(23)27(32)33)15-25(26)30-28(34)29-21-12-9-19(3)10-13-21/h9-15,18,22-24H,4-8,16-17H2,1-3H3,(H,32,33)(H2,29,30,34)/t23-,24-/m1/s1

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InChIKey

InChI 1.03AHNMZQOTEVUTJH-DNQXCXABSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R,2S)-2-(4-[cyclohexyl(2-methylpropyl)amino]-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)cyclopropane-1-carboxylic acid
OpenEye OEToolkits 2.0.6(1~{R},2~{S})-2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid

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PDB entries

Showing all 1 items

PDB-6e43:
Crystal structure of human indoleamine 2,3-dioxygenase 1 (IDO1) in complex with a BMS-978587 analog

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