Chemical Components in the PDB

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OYB : Summary

Code

OYB

One-letter code

X

Molecule name

~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

Formula

C17 H21 N7 O

Formal charge

0

Molecular weight

339.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)n2nnc3cnc(N[CH]4CC[CH](N)CC4)nc23
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)n2c3c(cnc(n3)NC4CCC(CC4)N)nn2
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)n2nnc3cnc(N[C@H]4CC[C@H](N)CC4)nc23
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)n2c3c(cnc(n3)NC4CCC(CC4)N)nn2

IUPAC InChI

InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)/t11-,12-

IUPAC InChI key

OYCSZJFCBXZCDD-HAQNSBGRSA-N
OYB

wwPDB Information

Atom count

46 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-07

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned