Chemical Components in the PDB

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1N1 : Summary

Code

1N1

One-letter code

X

Molecule name

N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE

Synonyms

Dasatinib

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide
OpenEye OEToolkits 1.7.2 N-(2-chloranyl-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

Formula

C22 H26 Cl N7 O2 S

Formal charge

0

Molecular weight

488.006 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C
SMILES CACTVS 3.370 Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
SMILES OpenEye OEToolkits 1.7.2 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
Canonical SMILES CACTVS 3.370 Cc1nc(Nc2sc(cn2)C(=O)Nc3c(C)cccc3Cl)cc(n1)N4CCN(CCO)CC4
Canonical SMILES OpenEye OEToolkits 1.7.2 Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl

IUPAC InChI

InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)

IUPAC InChI key

ZBNZXTGUTAYRHI-UHFFFAOYSA-N
1N1

wwPDB Information

Atom count

59 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

2006-04-24

Last modified at

2011-07-22

Status

Released

Obsoleted

Not Assigned