Chemical Components in the PDB

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29L : Summary

Code

29L

One-letter code

X

Molecule name

2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-3-(pyridin-4-yl)-1H-pyrazol-1-yl}ethanol
OpenEye OEToolkits 1.7.6 2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-yl-pyrazol-1-yl]ethanol

Formula

C19 H18 N4 O2

Formal charge

0

Molecular weight

334.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OCCn2nc(c1ccncc1)c(c2)c4ccc3\C(=N\O)CCc3c4
SMILES CACTVS 3.385 OCCn1cc(c2ccc3c(CCC3=NO)c2)c(n1)c4ccncc4
SMILES OpenEye OEToolkits 1.7.6 c1cc2c(cc1c3cn(nc3c4ccncc4)CCO)CCC2=NO
Canonical SMILES CACTVS 3.385 OCCn1cc(c2ccc/3c(CCC/3=N/O)c2)c(n1)c4ccncc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc\2c(cc1c3cn(nc3c4ccncc4)CCO)CC/C2=N\O

IUPAC InChI

InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+

IUPAC InChI key

DEZZLWQELQORIU-RELWKKBWSA-N
29L

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-12

Last modified at

2014-06-13

Status

Released

Obsoleted

Not Assigned