Chemical Components in the PDB

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JQG : Summary

Code

JQG

One-letter code

X

Molecule name

(2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-~{N}-[3-[2-[[(2~{S})-2-formamido-3-methyl-butanoyl]amino]ethylamino]-3-oxidanylidene-propyl]-3,3-dimethyl-2-oxidanyl-4-[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxy-butanamide

Formula

C17 H32 N4 O9 P

Formal charge

0

Molecular weight

467.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)[CH](NC=O)C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)C(C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(=O)O)O)NC=O
Canonical SMILES CACTVS 3.385 CC(C)[C@H](NC=O)C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)[C@@H](C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(=O)O)O)NC=O

IUPAC InChI

InChI=1S/C17H32N4O9P/c1-11(2)13(21-10-22)15(25)20-8-7-18-12(23)5-6-19-16(26)14(24)17(3,4)9-30-31(27,28)29/h10-11,13-14,24H,5-9H2,1-4H3,(H,18,23)(H,19,26)(H,20,25)(H,21,22)(H,27,28,29)/t13-,14-/m0/s1

IUPAC InChI key

SZJRFDKIBVCSLN-KBPBESRZSA-N
JQG

wwPDB Information

Atom count

63 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-09-13

Last modified at

2019-11-15

Status

Released

Obsoleted

Not Assigned