Chemical Components in the PDB

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4T6 : Summary

Code

4T6

One-letter code

X

Molecule name

N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[(7-chloro-1H-benzimidazol-6-yl)methyl]-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
OpenEye OEToolkits 1.9.2 N2-[(4-chloranyl-3H-benzimidazol-5-yl)methyl]-N4-(5-cyclopropyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

Formula

C18 H17 Cl N8

Formal charge

0

Molecular weight

380.834 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c21ncnc1ccc(c2Cl)CNc3nccc(n3)Nc5cc(C4CC4)nn5
SMILES CACTVS 3.385 Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15
SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2
Canonical SMILES CACTVS 3.385 Clc1c(CNc2nccc(Nc3cc([nH]n3)C4CC4)n2)ccc5nc[nH]c15
Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc2c(c(c1CNc3nccc(n3)Nc4cc([nH]n4)C5CC5)Cl)[nH]cn2

IUPAC InChI

InChI=1S/C18H17ClN8/c19-16-11(3-4-12-17(16)23-9-22-12)8-21-18-20-6-5-14(25-18)24-15-7-13(26-27-15)10-1-2-10/h3-7,9-10H,1-2,8H2,(H,22,23)(H3,20,21,24,25,26,27)

IUPAC InChI key

DYLHVDVCWIEYSA-UHFFFAOYSA-N
4T6

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-05-21

Last modified at

2015-06-26

Status

Released

Obsoleted

Not Assigned