Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

RQK : Summary

Code

RQK

One-letter code

X

Molecule name

(2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-oxidanyl-2-[(6~{S},9~{S},12~{S},15~{S},17~{S})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide

Formula

C20 H29 N5 O9

Formal charge

0

Molecular weight

483.472 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1C[CH]2N(C1)C(=O)C(=C)NC(=O)[CH](C)N(O)C(=O)[CH]([CH](O)C(N)=O)N(C)C(=O)[CH](C)OC2=O
SMILES OpenEye OEToolkits 2.0.7 CC1CC2C(=O)OC(C(=O)N(C(C(=O)N(C(C(=O)NC(=C)C(=O)N2C1)C)O)C(C(=O)N)O)C)C
Canonical SMILES CACTVS 3.385 C[C@H]1C[C@@H]2N(C1)C(=O)C(=C)NC(=O)[C@H](C)N(O)C(=O)[C@H]([C@@H](O)C(N)=O)N(C)C(=O)[C@H](C)OC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]1C[C@H]2C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)NC(=C)C(=O)N2C1)C)O)[C@H](C(=O)N)O)C)C

IUPAC InChI

InChI=1S/C20H29N5O9/c1-8-6-12-20(32)34-11(4)18(30)23(5)13(14(26)15(21)27)19(31)25(33)10(3)16(28)22-9(2)17(29)24(12)7-8/h8,10-14,26,33H,2,6-7H2,1,3-5H3,(H2,21,27)(H,22,28)/t8-,10-,11-,12-,13-,14+/m0/s1

IUPAC InChI key

OPGOHWRVFNUNKK-GBIYJBALSA-N
RQK

wwPDB Information

Atom count

63 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-20

Last modified at

2021-02-26

Status

Released

Obsoleted

Not Assigned