Chemical Components in the PDB

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LGH : Summary

Code

LGH

One-letter code

X

Molecule name

[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

Systematic names

ProgramVersionName
ACDLabs 12.01 [4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
OpenEye OEToolkits 1.7.2 [4-(2-chloranyl-4-nitro-phenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

Formula

C22 H21 Cl N4 O5

Formal charge

0

Molecular weight

456.879 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(OC)cccc2)C)CC4
SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 COc1ccccc1c2noc(C)c2C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1c(c(no1)c2ccccc2OC)C(=O)N3CCN(CC3)c4ccc(cc4Cl)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3

IUPAC InChI key

OQYUKAFYGKRXTK-UHFFFAOYSA-N
LGH

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-04-27

Last modified at

2011-09-09

Status

Released

Obsoleted

Not Assigned