Chemical Components in the PDB

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QVX : Summary

Code

QVX

One-letter code

X

Molecule name

(1S,2S)-4-hydroxy-1-{4-[(pyridin-3-yl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

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

Formula

C22 H19 N3 O4

Formal charge

0

Molecular weight

389.404 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(cc1)Nc1cccnc1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(Nc4cccnc4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nc4cccnc4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nc4cccnc4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nc4cccnc4)C(=O)O

IUPAC InChI

InChI=1S/C22H19N3O4/c26-19-5-1-4-16-17(19)11-18(22(28)29)20(16)25-21(27)13-6-8-14(9-7-13)24-15-3-2-10-23-12-15/h1-10,12,18,20,24,26H,11H2,(H,25,27)(H,28,29)/t18-,20+/m0/s1

IUPAC InChI key

PYDRNAYFUJBXAX-AZUAARDMSA-N
QVX

wwPDB Information

Atom count

48 (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