Chemical Components in the PDB

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QMO : Summary

Code

QMO

One-letter code

X

Molecule name

(1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-4-hydroxy-1-{4-[(propan-2-yl)carbamamido]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{R})-4-oxidanyl-1-[[4-(propan-2-ylcarbamoylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Formula

C21 H23 N3 O5

Formal charge

0

Molecular weight

397.424 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
SMILES CACTVS 3.385 CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)cccc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc(c3CC2C(=O)O)O
Canonical SMILES CACTVS 3.385 CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@@H](Cc3c(O)cccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)NC(=O)Nc1ccc(cc1)C(=O)N[C@H]2c3cccc(c3C[C@H]2C(=O)O)O

IUPAC InChI

InChI=1S/C21H23N3O5/c1-11(2)22-21(29)23-13-8-6-12(7-9-13)19(26)24-18-14-4-3-5-17(25)15(14)10-16(18)20(27)28/h3-9,11,16,18,25H,10H2,1-2H3,(H,24,26)(H,27,28)(H2,22,23,29)/t16-,18+/m1/s1

IUPAC InChI key

GNIIMSGFFQRDIB-AEFFLSMTSA-N
QMO

wwPDB Information

Atom count

52 (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