Chemical Components in the PDB

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8HF : Summary

Code

8HF

One-letter code

X

Molecule name

propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate

Formula

C28 H32 Cl N3 O4

Formal charge

0

Molecular weight

510.024 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccc(cc4)C(C)(C)O
SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN(CC1C)C(=O)c2ccc3c(c2)nc(cc3Cl)c4ccc(cc4)C(C)(C)O
Canonical SMILES CACTVS 3.385 CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccc(cc4)C(C)(C)O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3c(c2)nc(cc3Cl)c4ccc(cc4)C(C)(C)O

IUPAC InChI

InChI=1S/C28H32ClN3O4/c1-5-14-36-27(34)32-13-12-31(17-18(32)2)26(33)20-8-11-22-23(29)16-24(30-25(22)15-20)19-6-9-21(10-7-19)28(3,4)35/h6-11,15-16,18,35H,5,12-14,17H2,1-4H3/t18-/m1/s1

IUPAC InChI key

BURBRCSDCXUEJO-GOSISDBHSA-N
8HF

wwPDB Information

Atom count

68 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-07-10

Last modified at

2018-08-03

Status

Released

Obsoleted

Not Assigned