Chemical Components in the PDB

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QOR : Summary

Code

QOR

One-letter code

X

Molecule name

(1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-4-hydroxy-1-({5-[(oxan-4-yl)amino]pyrazine-2-carbonyl}amino)-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{R})-1-[[5-(oxan-4-ylamino)pyrazin-2-yl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Formula

C20 H22 N4 O5

Formal charge

0

Molecular weight

398.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ncc(nc1)NC1CCOCC1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3cnc(NC4CCOCC4)cn3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3cnc(NC4CCOCC4)cn3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3cnc(cn3)NC4CCOCC4)C(=O)O

IUPAC InChI

InChI=1S/C20H22N4O5/c25-16-3-1-2-12-13(16)8-14(20(27)28)18(12)24-19(26)15-9-22-17(10-21-15)23-11-4-6-29-7-5-11/h1-3,9-11,14,18,25H,4-8H2,(H,22,23)(H,24,26)(H,27,28)/t14-,18+/m1/s1

IUPAC InChI key

QXKJWZYTSHGWOC-KDOFPFPSSA-N
QOR

wwPDB Information

Atom count

51 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned