Chemical Components in the PDB

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QRC : Summary

Code

QRC

One-letter code

X

Molecule name

(1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{S},2~{S})-1-[[4-(methylcarbamoylamino)phenyl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Formula

C19 H19 N3 O5

Formal charge

0

Molecular weight

369.371 Da

SMILES

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

IUPAC InChI

InChI=1S/C19H19N3O5/c1-20-19(27)21-11-7-5-10(6-8-11)17(24)22-16-12-3-2-4-15(23)13(12)9-14(16)18(25)26/h2-8,14,16,23H,9H2,1H3,(H,22,24)(H,25,26)(H2,20,21,27)/t14-,16+/m0/s1

IUPAC InChI key

AIAOTJWQHRPTHB-GOEBONIOSA-N
QRC

wwPDB Information

Atom count

46 (27 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