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- ChemComp-39F: trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 39F
NameName: trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C26H30ClN7O / Number of atoms: 65 / Formula weight: 492.016 / Formal charge: 0
Others

4ty7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 39F / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TY7
History
Create componentJul 11, 2014
Modify descriptorSep 5, 2014
Initial releaseDec 3, 2014
Other modificationNov 16, 2017
External linksUniChem / ChemSpider / 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 12.01c3(nc(C(Cc1ccccc1)NC(=O)C2CCC(CC2)CN)nc3Cl)c4ccc5c(c4)nnc5N
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN

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SMILES CANONICAL

CACTVS 3.385NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc2ccccc2)c3[nH]c(Cl)c(n3)c4ccc5c(N)[nH]nc5c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](c2[nH]c(c(n2)c3ccc4c(c3)n[nH]c4N)Cl)NC(=O)C5CCC(CC5)CN

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InChI

InChI 1.03InChI=1S/C26H30ClN7O/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34)/t16-,17-,21-/m0/s1

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InChIKey

InChI 1.03IOLSRAXZCKDSPO-FIKGOQFSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexane-1-carboxamide
OpenEye OEToolkits 2.0.64-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-1~{H}-imidazol-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4ty7:
Factor XIa in complex with the inhibitor (2S)-6-amino-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl}-2-ethylhexanamide

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