Chemical Components in the PDB

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90W : Summary

Code

90W

One-letter code

X

Molecule name

~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide

Formula

C24 H25 Cl N4 O3 S

Formal charge

0

Molecular weight

484.998 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CC[CH](O)CC4)nc2
SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)O)Cl
Canonical SMILES CACTVS 3.385 Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@H](O)CC4)nc2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)O)Cl

IUPAC InChI

InChI=1S/C24H25ClN4O3S/c1-14-4-2-7-19(25)21(14)29-23(32)20-13-26-24(33-20)28-17-6-3-5-15(12-17)22(31)27-16-8-10-18(30)11-9-16/h2-7,12-13,16,18,30H,8-11H2,1H3,(H,26,28)(H,27,31)(H,29,32)/t16-,18-

IUPAC InChI key

VWWJBXPDCCAIJW-SAABIXHNSA-N
90W

wwPDB Information

Atom count

58 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-03-31

Last modified at

2017-06-02

Status

Released

Obsoleted

Not Assigned