Chemical Components in the PDB

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QR0 : Summary

Code

QR0

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H18 N4 O4

Formal charge

0

Molecular weight

378.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(Nn2ccnc2)cc1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(Nn4ccnc4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nn4ccnc4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O

IUPAC InChI

InChI=1S/C20H18N4O4/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)22-19(26)12-4-6-13(7-5-12)23-24-9-8-21-11-24/h1-9,11,16,18,23,25H,10H2,(H,22,26)(H,27,28)/t16-,18+/m0/s1

IUPAC InChI key

YYYJOMDAFKUPDC-FUHWJXTLSA-N
QR0

wwPDB Information

Atom count

46 (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