Chemical Components in the PDB

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QQI : Summary

Code

QQI

One-letter code

X

Molecule name

(1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-1-{[6-(cyclopropylcarbamamido)pyridine-3-carbonyl]amino}-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{R})-1-[[6-(cyclopropylcarbamoylamino)pyridin-3-yl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Formula

C20 H20 N4 O5

Formal charge

0

Molecular weight

396.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cn1)C(=O)NC1c2cccc(O)c2CC1C(=O)O)NC1CC1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)nc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(nc3)NC(=O)NC4CC4)C(=O)O

IUPAC InChI

InChI=1S/C20H20N4O5/c25-15-3-1-2-12-13(15)8-14(19(27)28)17(12)24-18(26)10-4-7-16(21-9-10)23-20(29)22-11-5-6-11/h1-4,7,9,11,14,17,25H,5-6,8H2,(H,24,26)(H,27,28)(H2,21,22,23,29)/t14-,17+/m1/s1

IUPAC InChI key

GOCJXWMVGSTUHD-PBHICJAKSA-N
QQI

wwPDB Information

Atom count

49 (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