Chemical Components in the PDB

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6BN : Summary

Code

6BN

One-letter code

X

Molecule name

5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-7-({1-[(2R)-2-hydroxypropanoyl]piperidin-4-yl}oxy)-3,4-dihydroisoquinolin-1(2H)-one
OpenEye OEToolkits 2.0.4 5,8-bis(chloranyl)-2-[(4-ethyl-6-methyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-7-[1-[(2~{R})-2-oxidanylpropanoyl]piperidin-4-yl]oxy-3,4-dihydroisoquinolin-1-one

Formula

C26 H31 Cl2 N3 O5

Formal charge

0

Molecular weight

536.447 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c12c(cc(c(c1C(=O)N(CC2)CC3=C(C=C(C)NC3=O)CC)Cl)OC4CCN(CC4)C(=O)C(O)C)Cl
SMILES CACTVS 3.385 CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[CH](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C
SMILES OpenEye OEToolkits 2.0.4 CCC1=C(C(=O)NC(=C1)C)CN2CCc3c(cc(c(c3C2=O)Cl)OC4CCN(CC4)C(=O)C(C)O)Cl
Canonical SMILES CACTVS 3.385 CCC1=C(CN2CCc3c(Cl)cc(OC4CCN(CC4)C(=O)[C@@H](C)O)c(Cl)c3C2=O)C(=O)NC(=C1)C
Canonical SMILES OpenEye OEToolkits 2.0.4 CCC1=C(C(=O)NC(=C1)C)CN2CCc3c(cc(c(c3C2=O)Cl)OC4CCN(CC4)C(=O)[C@@H](C)O)Cl

IUPAC InChI

InChI=1S/C26H31Cl2N3O5/c1-4-16-11-14(2)29-24(33)19(16)13-31-10-7-18-20(27)12-21(23(28)22(18)26(31)35)36-17-5-8-30(9-6-17)25(34)15(3)32/h11-12,15,17,32H,4-10,13H2,1-3H3,(H,29,33)/t15-/m1/s1

IUPAC InChI key

KBXFBLWYHFRQAH-OAHLLOKOSA-N
6BN

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-02

Last modified at

2016-04-29

Status

Released

Obsoleted

Not Assigned