Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

E6P : Summary

Code

E6P

One-letter code

X

Molecule name

(10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
OpenEye OEToolkits 2.0.6 (10~{S},12~{S})-17-chloranyl-10-methyl-12-[(1~{R})-1-oxidanyl-2-[(3-propan-2-ylphenyl)methylamino]ethyl]-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one

Formula

C28 H41 Cl N4 O3

Formal charge

0

Molecular weight

517.103 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(nc1NCCCCOCCC(CC(NC(c(c1)c2)=O)C(CNCc3cc(ccc3)C(C)C)O)C)Cl
SMILES CACTVS 3.385 CC(C)c1cccc(CNC[CH](O)[CH]2C[CH](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)c1
SMILES OpenEye OEToolkits 2.0.6 CC1CCOCCCCNc2cc(cc(n2)Cl)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O
Canonical SMILES CACTVS 3.385 CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CCOCCCCNc2cc(cc(n2)Cl)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O

IUPAC InChI

InChI=1S/C28H41ClN4O3/c1-19(2)22-8-6-7-21(14-22)17-30-18-25(34)24-13-20(3)9-12-36-11-5-4-10-31-27-16-23(28(35)32-24)15-26(29)33-27/h6-8,14-16,19-20,24-25,30,34H,4-5,9-13,17-18H2,1-3H3,(H,31,33)(H,32,35)/t20-,24+,25-/m1/s1

IUPAC InChI key

MHXXUEKCLLRUIA-DCEDVJGZSA-N
E6P

wwPDB Information

Atom count

77 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-04

Last modified at

2020-05-29

Status

Released

Obsoleted

Not Assigned