Chemical Components in the PDB

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E6Y : Summary

Code

E6Y

One-letter code

X

Molecule name

(5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
OpenEye OEToolkits 2.0.6 (5~{S},8~{S},10~{R})-8-[(1~{R})-2-[[1-(3-~{tert}-butylphenyl)cyclopropyl]amino]-1-oxidanyl-ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione

Formula

C31 H51 N3 O4

Formal charge

0

Molecular weight

529.754 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C3(N(C(COCCCCCCC(C)CC(C(CNC1(CC1)c2cc(ccc2)C(C)(C)C)O)NC3=O)=O)C)C
SMILES CACTVS 3.385 C[CH]1CCCCCCOCC(=O)N(C)[CH](C)C(=O)N[CH](C1)[CH](O)CNC2(CC2)c3cccc(c3)C(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 CC1CCCCCCOCC(=O)N(C(C(=O)NC(C1)C(CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C
Canonical SMILES CACTVS 3.385 C[C@@H]1CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@@H]1CCCCCCOCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C

IUPAC InChI

InChI=1S/C31H51N3O4/c1-22-12-9-7-8-10-17-38-21-28(36)34(6)23(2)29(37)33-26(18-22)27(35)20-32-31(15-16-31)25-14-11-13-24(19-25)30(3,4)5/h11,13-14,19,22-23,26-27,32,35H,7-10,12,15-18,20-21H2,1-6H3,(H,33,37)/t22-,23+,26+,27-/m1/s1

IUPAC InChI key

DTTFGMDFRQRNPI-GXVHRJHYSA-N
E6Y

wwPDB Information

Atom count

89 (38 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