Chemical Components in the PDB

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QKL : Summary

Code

QKL

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H21 N3 O4

Formal charge

0

Molecular weight

379.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC(C2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1Cc2ccccc2[C@@H]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)c3ccc(cc3)NC(=O)NC4CC4)C(=O)O

IUPAC InChI

InChI=1S/C21H21N3O4/c25-19(12-5-7-14(8-6-12)22-21(28)23-15-9-10-15)24-18-16-4-2-1-3-13(16)11-17(18)20(26)27/h1-8,15,17-18H,9-11H2,(H,24,25)(H,26,27)(H2,22,23,28)/t17-,18-/m0/s1

IUPAC InChI key

PQRRGZUIGKDGBP-ROUUACIJSA-N
QKL

wwPDB Information

Atom count

49 (28 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