Chemical Components in the PDB

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7Z1 : Summary

Code

7Z1

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(5-ethoxy-2-fluoranyl-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone

Formula

C29 H29 F N4 O2

Formal charge

0

Molecular weight

484.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc(F)c(c1)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(c(c1)C(C(=O)N2CCCC2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F
Canonical SMILES CACTVS 3.385 CCOc1ccc(F)c(c1)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(c(c1)[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)Nc4ccc5c(c4)ccnc5N)F

IUPAC InChI

InChI=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

IUPAC InChI key

KYHMCMPFXIGNJI-KAYWLYCHSA-N
7Z1

wwPDB Information

Atom count

65 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-13

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned