Chemical Components in the PDB

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QCG : Summary

Code

QCG

One-letter code

X

Molecule name

(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[7-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-5-methyl-2-phenyl-pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid

Formula

C29 H30 F N3 O4

Formal charge

0

Molecular weight

503.565 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(c1c(OCCC1)c(F)cc2c5c(c(C)nc4cc(c3ccccc3)nn45)C(C(O)=O)OC(C)(C)C)C
SMILES CACTVS 3.385 Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)C(C(=O)O)OC(C)(C)C
Canonical SMILES CACTVS 3.385 Cc1nc2cc(nn2c(c3cc(F)c4OCCCc4c3C)c1[C@H](OC(C)(C)C)C(O)=O)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(c2c1CCCO2)F)c3c(c(nc4n3nc(c4)c5ccccc5)C)[C@@H](C(=O)O)OC(C)(C)C

IUPAC InChI

InChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)/t27-/m0/s1

IUPAC InChI key

TZXRURYHFBZSGH-MHZLTWQESA-N
QCG

wwPDB Information

Atom count

67 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-10-14

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned