Chemical Components in the PDB

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H8W : Summary

Code

H8W

One-letter code

X

Molecule name

3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid

Formula

C23 H27 N3 O2

Formal charge

0

Molecular weight

377.479 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CN1CCc2c(ccc3[nH]ncc23)[CH]1c4ccc(CCC(O)=O)cc4
SMILES OpenEye OEToolkits 2.0.6 CC(C)CN1CCc2c(ccc3c2cn[nH]3)C1c4ccc(cc4)CCC(=O)O
Canonical SMILES CACTVS 3.385 CC(C)CN1CCc2c(ccc3[nH]ncc23)[C@H]1c4ccc(CCC(O)=O)cc4
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CN1CCc2c(ccc3c2cn[nH]3)[C@H]1c4ccc(cc4)CCC(=O)O

IUPAC InChI

InChI=1S/C23H27N3O2/c1-15(2)14-26-12-11-18-19(8-9-21-20(18)13-24-25-21)23(26)17-6-3-16(4-7-17)5-10-22(27)28/h3-4,6-9,13,15,23H,5,10-12,14H2,1-2H3,(H,24,25)(H,27,28)/t23-/m1/s1

IUPAC InChI key

PXIRDOQOUCTDMZ-HSZRJFAPSA-N
H8W

wwPDB Information

Atom count

55 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-27

Last modified at

2019-01-18

Status

Released

Obsoleted

Not Assigned