Chemical Components in the PDB

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9UA : Summary

Code

9UA

One-letter code

X

Molecule name

1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
OpenEye OEToolkits 2.0.6 1-[3-[7-[bis(fluoranyl)methyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone

Formula

C26 H30 F2 N6 O2

Formal charge

0

Molecular weight

496.552 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1CC(CO1)n6c2CCN(C(C)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6
SMILES CACTVS 3.385 Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O
SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1
Canonical SMILES CACTVS 3.385 Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1

IUPAC InChI

InChI=1S/C26H30F2N6O2/c1-16(35)32-8-5-23-22(14-32)26(30-34(23)19-6-9-36-15-19)33-7-3-4-17-10-20(18-12-29-31(2)13-18)21(25(27)28)11-24(17)33/h10-13,19,25H,3-9,14-15H2,1-2H3/t19-/m0/s1

IUPAC InChI key

FLTYKXCCCAPRLV-IBGZPJMESA-N
9UA

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-06-09

Last modified at

2018-03-02

Status

Released

Obsoleted

Not Assigned