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GY7 : Summary

Code

GY7

One-letter code

X

Molecule name

2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(2S)-1-(2,6-difluorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide
OpenEye OEToolkits 2.0.6 2-[(2~{S})-1-[2,6-bis(fluoranyl)phenyl]carbonylpyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-(2-phenylethyl)-1~{H}-pyrimidine-4-carboxamide

Formula

C24 H22 F2 N4 O4

Formal charge

0

Molecular weight

468.453 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4(F)c(C(N3CCCC3C1=NC(=C(O)C(N1)=O)C(=O)NCCc2ccccc2)=O)c(ccc4)F
SMILES CACTVS 3.385 OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)c4c(cccc4F)F)O
Canonical SMILES CACTVS 3.385 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)c3c(F)cccc3F)C(=O)NCCc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4F)F)O

IUPAC InChI

InChI=1S/C24H22F2N4O4/c25-15-8-4-9-16(26)18(15)24(34)30-13-5-10-17(30)21-28-19(20(31)23(33)29-21)22(32)27-12-11-14-6-2-1-3-7-14/h1-4,6-9,17,31H,5,10-13H2,(H,27,32)(H,28,29,33)/t17-/m0/s1

IUPAC InChI key

XCPZFRIVOHADCX-KRWDZBQOSA-N
GY7

wwPDB Information

Atom count

56 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned