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- ChemComp-H9P: N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropan... -

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Basic information

EntryDatabase: PDB chemical components / ID: H9P
NameName: N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide

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Chemical information

Composition
Formula: C31H44N6O3S / Number of atoms: 85 / Formula weight: 580.784 / Formal charge: 0
Others

6dt9
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: H9P / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DT9
History
Create componentJun 18, 2018
Initial releaseJun 2, 2021
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=C(C(NC(CC)=O)Cc1nc2c(s1)cc(cc2)C(C)C)NC(C3CCCCC3)CNC(C(C)Cn4cncc4)=O
CACTVS 3.385CCC(=O)N[CH](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[CH](CNC(=O)[CH](C)Cn3ccnc3)C4CCCCC4
OpenEye OEToolkits 2.0.6CCC(=O)NC(Cc1nc2ccc(cc2s1)C(C)C)C(=O)NC(CNC(=O)C(C)Cn3ccnc3)C4CCCCC4

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SMILES CANONICAL

CACTVS 3.385CCC(=O)N[C@@H](Cc1sc2cc(ccc2n1)C(C)C)C(=O)N[C@H](CNC(=O)[C@@H](C)Cn3ccnc3)C4CCCCC4
OpenEye OEToolkits 2.0.6CCC(=O)N[C@@H](Cc1nc2ccc(cc2s1)C(C)C)C(=O)N[C@H](CNC(=O)[C@@H](C)Cn3ccnc3)C4CCCCC4

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InChI

InChI 1.03InChI=1S/C31H44N6O3S/c1-5-28(38)34-25(16-29-35-24-12-11-23(20(2)3)15-27(24)41-29)31(40)36-26(22-9-7-6-8-10-22)17-33-30(39)21(4)18-37-14-13-32-19-37/h11-15,19-22,25-26H,5-10,16-18H2,1-4H3,(H,33,39)(H,34,38)(H,36,40)/t21-,25-,26+/m0/s1

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InChIKey

InChI 1.03SJDWTXOIFWWWBR-OUIFVKKZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(1S)-1-cyclohexyl-2-{[(2S)-3-(1H-imidazol-1-yl)-2-methylpropanoyl]amino}ethyl]-N~2~-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alaninamide
OpenEye OEToolkits 2.0.6(2~{S})-~{N}-[(2~{S})-2-cyclohexyl-2-[[(2~{S})-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]ethyl]-3-imidazol-1-yl-2-methyl-propanamide

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PDB entries

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PDB-6xop:
DCN1 bound to inhibitor 10

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