Chemical Components in the PDB

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B9Q : Summary

Code

B9Q

One-letter code

X

Molecule name

~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[(1~{R},2~{S})-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(6-methoxypyridin-3-yl)propan-2-yl]cyclopropanecarboxamide

Formula

C26 H25 F N4 O3

Formal charge

0

Molecular weight

460.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cn1)[CH](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[CH](C)NC(=O)C5CC5
SMILES OpenEye OEToolkits 2.0.6 CC(C(c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C5CC5
Canonical SMILES CACTVS 3.385 COc1ccc(cn1)[C@@H](Oc2ccc3n(ncc3c2)c4ccc(F)cc4)[C@H](C)NC(=O)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]([C@@H](c1ccc(nc1)OC)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C5CC5

IUPAC InChI

InChI=1S/C26H25FN4O3/c1-16(30-26(32)17-3-4-17)25(18-5-12-24(33-2)28-14-18)34-22-10-11-23-19(13-22)15-29-31(23)21-8-6-20(27)7-9-21/h5-17,25H,3-4H2,1-2H3,(H,30,32)/t16-,25-/m0/s1

IUPAC InChI key

YDRQCGICZKAGCQ-LMKMVOKYSA-N
B9Q

wwPDB Information

Atom count

59 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-28

Last modified at

2018-02-16

Status

Released

Obsoleted

Not Assigned