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- ChemComp-39D: 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 39D
NameName: 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide

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Chemical information

Composition
Formula: C26H31N5O2 / Number of atoms: 64 / Formula weight: 445.557 / Formal charge: 0
Others

4ty6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 39D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TY6
History
Create componentJul 11, 2014
Modify descriptorSep 5, 2014
Initial releaseDec 3, 2014
External linksUniChem / ChemSpider / Brenda / ChEMBL / 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 12.01O=C(NC(c1nc(cn1)c2ccc(C(=O)N)cc2)Cc3ccccc3)C4CCC(CN)CC4
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN

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SMILES CANONICAL

CACTVS 3.385NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]cc(n3)c4ccc(cc4)C(N)=O
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](c2[nH]cc(n2)c3ccc(cc3)C(=O)N)NC(=O)C4CCC(CC4)CN

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InChI

InChI 1.03InChI=1S/C26H31N5O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33)/t18-,21-,22-/m0/s1

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InChIKey

InChI 1.03UXCQKLRVLBOFGG-NYVOZVTQSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide
OpenEye OEToolkits 1.9.24-[2-[(1S)-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]-1H-imidazol-4-yl]benzamide

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PDB entries

Showing all 1 items

PDB-4ty6:
Factor XIa in complex with the inhibitor 4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide

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