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- ChemComp-7Z1: (2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoran... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7Z1
NameName: (2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone
Synonyms: 2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone

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Chemical information

Composition
Formula: C29H29FN4O2 / Number of atoms: 65 / Formula weight: 484.565 / Formal charge: 0
Others

5pam

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7Z1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5PAM
History
Create componentDec 13, 2016
Initial releaseJun 21, 2017
Modify synonymsMar 1, 2021
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 3.385CCOc1ccc(F)c(c1)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5
OpenEye OEToolkits 2.0.6CCOc1ccc(c(c1)C(C(=O)N2CCCC2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F

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SMILES CANONICAL

CACTVS 3.385CCOc1ccc(F)c(c1)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5
OpenEye OEToolkits 2.0.6CCOc1ccc(c(c1)[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F

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InChI

InChI 1.03InChI=1S/C29H29FN4O2/c1-2-36-22-11-13-25(30)24(18-22)27(33-21-10-12-23-20(17-21)14-15-32-28(23)31)29(35)34-16-6-9-26(34)19-7-4-3-5-8-19/h3-5,7-8,10-15,17-18,26-27,33H,2,6,9,16H2,1H3,(H2,31,32)/t26-,27-/m1/s1

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InChIKey

InChI 1.03KYHMCMPFXIGNJI-KAYWLYCHSA-N

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PDB entries

Showing all 1 items

PDB-5pam:
Crystal Structure of Factor VIIa in complex with 2-[(1-aminoisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluorophenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone

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