Chemical Components in the PDB

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QR6 : Summary

Code

QR6

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C21 H20 Cl N3 O5

Formal charge

0

Molecular weight

429.854 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(NC1CC1)Nc1ccc(c(Cl)c1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NC(=O)NC4CC4)cc3Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3Cl)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)cc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3Cl)NC(=O)NC4CC4)C(=O)O

IUPAC InChI

InChI=1S/C21H20ClN3O5/c22-16-8-11(24-21(30)23-10-4-5-10)6-7-13(16)19(27)25-18-12-2-1-3-17(26)14(12)9-15(18)20(28)29/h1-3,6-8,10,15,18,26H,4-5,9H2,(H,25,27)(H,28,29)(H2,23,24,30)/t15-,18+/m0/s1

IUPAC InChI key

DCWUYIIPJAIWML-MAUKXSAKSA-N
QR6

wwPDB Information

Atom count

50 (30 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