Chemical Components in the PDB

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1BJ : Summary

Code

1BJ

One-letter code

X

Molecule name

trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol

Systematic names

ProgramVersionName
ACDLabs 12.01 trans-4-{[4-(1H-indazol-1-yl)pyrimidin-2-yl]amino}cyclohexanol
OpenEye OEToolkits 1.7.6 4-[(4-indazol-1-ylpyrimidin-2-yl)amino]cyclohexan-1-ol

Formula

C17 H19 N5 O

Formal charge

0

Molecular weight

309.366 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC4CCC(Nc1nccc(n1)n3ncc2ccccc23)CC4
SMILES CACTVS 3.370 O[CH]1CC[CH](CC1)Nc2nccc(n2)n3ncc4ccccc34
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cnn2c3ccnc(n3)NC4CCC(CC4)O
Canonical SMILES CACTVS 3.370 O[C@@H]1CC[C@H](CC1)Nc2nccc(n2)n3ncc4ccccc34
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cnn2c3ccnc(n3)NC4CCC(CC4)O

IUPAC InChI

InChI=1S/C17H19N5O/c23-14-7-5-13(6-8-14)20-17-18-10-9-16(21-17)22-15-4-2-1-3-12(15)11-19-22/h1-4,9-11,13-14,23H,5-8H2,(H,18,20,21)/t13-,14-

IUPAC InChI key

DPTBYUQHDCZBPL-HDJSIYSDSA-N
1BJ

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-26

Last modified at

2013-10-25

Status

Released

Obsoleted

Not Assigned