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- ChemComp-RUP: (R)-2-(3-ADAMANTAN-1-YL-UREIDO)-3-(3-CARBAMIMIDOYL-PHENYL)-N-PHEN... -

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Basic information

EntryDatabase: PDB chemical components / ID: RUP
NameName: (R)-2-(3-adamantan-1-yl-ureido)-3-(3-carbamimidoyl-phenyl)-N-phenethyl-propionamide

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Chemical information

Composition
Formula: C29H37N5O2 / Number of atoms: 73 / Formula weight: 487.636 / Formal charge: 0
Others

1kye
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RUP / Model coordinates PDB-ID: 1KYE
History
Create componentFeb 7, 2002
Modify descriptorJun 4, 2011
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 10.04O=C(NCCc1ccccc1)C(NC(=O)NC23CC4CC(C2)CC(C3)C4)Cc5cc(C(=[N@H])N)ccc5
CACTVS 3.341NC(=N)c1cccc(C[CH](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)C(Cc2cccc(c2)C(=N)N)NC(=O)NC34CC5CC(C3)CC(C5)C4

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1cccc(C[C@@H](NC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NCCc5ccccc5)c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNC(=O)[C@@H](Cc2cccc(c2)C(=N)N)NC(=O)NC34CC5CC(C3)CC(C5)C4

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InChI

InChI 1.03InChI=1S/C29H37N5O2/c30-26(31)24-8-4-7-20(14-24)15-25(27(35)32-10-9-19-5-2-1-3-6-19)33-28(36)34-29-16-21-11-22(17-29)13-23(12-21)18-29/h1-8,14,21-23,25H,9-13,15-18H2,(H3,30,31)(H,32,35)(H2,33,34,36)/t21-,22+,23-,25-,29-/m1/s1

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InChIKey

InChI 1.03QYKLXCYULDLMPX-ZEFMGYOLSA-N

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SYSTEMATIC NAME

ACDLabs 10.043-carbamimidoyl-N-(2-phenylethyl)-Nalpha-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]-D-phenylalaninamide
OpenEye OEToolkits 1.5.0(2R)-2-(1-adamantylcarbamoylamino)-3-(3-carbamimidoylphenyl)-N-phenethyl-propanamide

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PDB entries

Showing all 1 items

PDB-3liw:
Factor XA in complex with (R)-2-(1-ADAMANTYLCARBAMOYLAMINO)-3-(3-CARBAMIDOYL-PHENYL)-N-PHENETHYL-PROPIONIC ACID AMIDE

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