Chemical Components in the PDB

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L10 : Summary

Code

L10

One-letter code

X

Molecule name

N-[(3Z)-5-TERT-BUTYL-2-PHENYL-1,2-DIHYDRO-3H-PYRAZOL-3-YLIDENE]-N'-(4-CHLOROPHENYL)UREA

Systematic names

ProgramVersionName
ACDLabs 10.04 1-[(3E)-5-tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene]-3-(4-chlorophenyl)urea
OpenEye OEToolkits 1.5.0 1-(5-tert-butyl-2-phenyl-1H-pyrazol-3-ylidene)-3-(4-chlorophenyl)urea

Formula

C20 H21 Cl N4 O

Formal charge

0

Molecular weight

368.86 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc1ccc(cc1)NC(=O)/N=C3\C=C(NN3c2ccccc2)C(C)(C)C
SMILES CACTVS 3.341 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)c3ccccc3
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Cl)N(N1)c3ccccc3
Canonical SMILES CACTVS 3.341 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(Cl)cc2)N(N1)c3ccccc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)C1=CC(=NC(=O)Nc2ccc(cc2)Cl)N(N1)c3ccccc3

IUPAC InChI

InChI=1S/C20H21ClN4O/c1-20(2,3)17-13-18(25(24-17)16-7-5-4-6-8-16)23-19(26)22-15-11-9-14(21)10-12-15/h4-13,24H,1-3H3,(H,22,26)/b23-18+

IUPAC InChI key

PEGHHVFLTANTIZ-PTGBLXJZSA-N
L10

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-09-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned