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- ChemComp-7ZD: (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7ZD
NameName: (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide

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Chemical information

Composition
Formula: C26H23N5O3 / Number of atoms: 57 / Formula weight: 453.493 / Formal charge: 0
Others

5pas

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7ZD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PAS
History
Create componentDec 13, 2016
Initial releaseJun 21, 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

CACTVS 3.385O[CH](Cc1ccccc1)C(=O)NCc2cccc(c2)n3ncc(c3O)c4[nH]c5ccncc5c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC(C(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O)O

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SMILES CANONICAL

CACTVS 3.385O[C@@H](Cc1ccccc1)C(=O)NCc2cccc(c2)n3ncc(c3O)c4[nH]c5ccncc5c4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C[C@@H](C(=O)NCc2cccc(c2)n3c(c(cn3)c4cc5cnccc5[nH]4)O)O

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InChI

InChI 1.03InChI=1S/C26H23N5O3/c32-24(12-17-5-2-1-3-6-17)25(33)28-14-18-7-4-8-20(11-18)31-26(34)21(16-29-31)23-13-19-15-27-10-9-22(19)30-23/h1-11,13,15-16,24,30,32,34H,12,14H2,(H,28,33)/t24-/m0/s1

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InChIKey

InChI 1.03DVKKUFFDFYCKKJ-DEOSSOPVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-oxidanyl-~{N}-[[3-[5-oxidanyl-4-(1~{H}-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenyl-propanamide

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PDB entries

Showing all 1 items

PDB-5pas:
Crystal Structure of Factor VIIa in complex with (2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]-3-phenylpropanamide

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