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- ChemComp-3VM: trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3VM
NameName: trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide

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Chemical information

Composition
Formula: C28H32N6O / Number of atoms: 67 / Formula weight: 468.593 / Formal charge: 0
Others

4wxi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3VM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4WXI
History
Create componentNov 14, 2014
Initial releaseJan 28, 2015
External linksUniChem / ChemSpider / 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

ACDLabs 12.01O=C(NC(c3nccc(c1ccc2c(N)nnc2c1)c3)Cc4ccccc4)C5CCC(CN)CC5
CACTVS 3.385NC[CH]1CC[CH](CC1)C(=O)N[CH](Cc2ccccc2)c3cc(ccn3)c4ccc5c(N)[nH]nc5c4
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC(c2cc(ccn2)c3ccc4c(c3)n[nH]c4N)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)c4ccc5c(N)[nH]nc5c4
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@@H](c2cc(ccn2)c3ccc4c(c3)n[nH]c4N)NC(=O)C5CCC(CC5)CN

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InChI

InChI 1.03InChI=1S/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19-,20-,26-/m0/s1

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InChIKey

InChI 1.03ABPMTNUZKFZRKL-DYLHXGEVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide
OpenEye OEToolkits 1.9.24-(aminomethyl)-N-[(1S)-1-[4-(3-azanyl-2H-indazol-6-yl)pyridin-2-yl]-2-phenyl-ethyl]cyclohexane-1-carboxamide

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PDB entries

Showing all 1 items

PDB-4wxi:
FACTOR XIA IN COMPLEX WITH THE INHIBITOR trans-N-{(1S)-1-[4-(3-amino-2H-indazol-6-yl)pyridin-2-yl]-2-phenylethyl}-4-(aminomethyl)cyclohexanecarboxamide

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