Chemical Components in the PDB

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69W : Summary

Code

69W

One-letter code

X

Molecule name

4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(3'-amino[1,1'-biphenyl]-3-yl)-1H-pyrazol-5-amine
OpenEye OEToolkits 2.0.4 4-[3-(3-aminophenyl)phenyl]-1~{H}-pyrazol-5-amine

Formula

C15 H14 N4

Formal charge

0

Molecular weight

250.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Nc1cccc(c1)c2cc(ccc2)c3c(N)nnc3
SMILES CACTVS 3.385 Nc1cccc(c1)c2cccc(c2)c3cn[nH]c3N
SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)c2cn[nH]c2N)c3cccc(c3)N
Canonical SMILES CACTVS 3.385 Nc1cccc(c1)c2cccc(c2)c3cn[nH]c3N
Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(cc(c1)c2cn[nH]c2N)c3cccc(c3)N

IUPAC InChI

InChI=1S/C15H14N4/c16-13-6-2-4-11(8-13)10-3-1-5-12(7-10)14-9-18-19-15(14)17/h1-9H,16H2,(H3,17,18,19)

IUPAC InChI key

XJQYSQDWCYFLKB-UHFFFAOYSA-N
69W

wwPDB Information

Atom count

33 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-23

Last modified at

2016-04-01

Status

Released

Obsoleted

Not Assigned