Chemical Components in the PDB

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A8U : Summary

Code

A8U

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C28 H32 N4 O3

Formal charge

0

Molecular weight

472.579 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5
SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN(CC1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(CC5)N
Canonical SMILES CACTVS 3.385 CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(CC5)N

IUPAC InChI

InChI=1S/C28H32N4O3/c1-3-16-35-27(34)32-15-14-31(18-19(32)2)26(33)22-5-4-21-8-11-24(30-25(21)17-22)20-6-9-23(10-7-20)28(29)12-13-28/h4-11,17,19H,3,12-16,18,29H2,1-2H3/t19-/m1/s1

IUPAC InChI key

LQPPQWZUQVJLGH-LJQANCHMSA-N
A8U

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-20

Last modified at

2019-08-09

Status

Released

Obsoleted

Not Assigned