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- ChemComp-5SS: 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5SS
NameName: 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide

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Chemical information

Composition
Formula: C28H31N5O2 / Number of atoms: 66 / Formula weight: 469.578 / Formal charge: 0
Others

5exl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5SS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EXL
History
Create componentNov 24, 2015
Modify nameDec 1, 2015
Modify formulaDec 1, 2015
Initial releaseApr 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
OpenEye OEToolkits 2.0.4c1ccc(cc1)CC(c2cc(ccn2)c3ccc4c(c3)c(n[nH]4)O)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)c3cc(ccn3)c4ccc5[nH]nc(O)c5c4
OpenEye OEToolkits 2.0.4c1ccc(cc1)C[C@@H](c2cc(ccn2)c3ccc4c(c3)c(n[nH]4)O)NC(=O)C5CCC(CC5)CN

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InChI

InChI 1.03InChI=1S/C28H31N5O2/c29-17-19-6-8-20(9-7-19)27(34)31-26(14-18-4-2-1-3-5-18)25-16-22(12-13-30-25)21-10-11-24-23(15-21)28(35)33-32-24/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,31,34)(H2,32,33,35)/t19-,20-,26-/m0/s1

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InChIKey

InChI 1.03OTOUCEKJIQXXLM-DYLHXGEVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.44-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-5exl:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR 4-(aminomethyl)-~{N}-[(1~{S})-1-[4-(3-oxidanyl-1~{H}-indazol-5-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide

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