Chemical Components in the PDB

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QO3 : Summary

Code

QO3

One-letter code

X

Molecule name

(1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R,2R)-1-({6-[(cyclopropylmethyl)amino]pyridine-3-carbonyl}amino)-4-hydroxy-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{R},2~{R})-1-[[6-(cyclopropylmethylamino)pyridin-3-yl]carbonylamino]-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Formula

C20 H21 N3 O4

Formal charge

0

Molecular weight

367.398 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cnc(NCC2CC2)cc1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(NCC4CC4)nc3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc(NCC4CC4)nc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc(nc3)NCC4CC4)C(=O)O

IUPAC InChI

InChI=1S/C20H21N3O4/c24-16-3-1-2-13-14(16)8-15(20(26)27)18(13)23-19(25)12-6-7-17(22-10-12)21-9-11-4-5-11/h1-3,6-7,10-11,15,18,24H,4-5,8-9H2,(H,21,22)(H,23,25)(H,26,27)/t15-,18+/m1/s1

IUPAC InChI key

NMUBYVYZKDCGHF-QAPCUYQASA-N
QO3

wwPDB Information

Atom count

48 (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