Chemical Components in the PDB

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WBS : Summary

Code

WBS

One-letter code

X

Molecule name

6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 6-(4-hydroxyphenyl)-2,3-diphenyl-5-[(1H-pyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-7(4H)-one
OpenEye OEToolkits 2.0.7 6-(4-hydroxyphenyl)-2,3-diphenyl-5-(1~{H}-pyrazol-3-ylamino)-4~{H}-pyrazolo[1,5-a]pyrimidin-7-one

Formula

C27 H20 N6 O2

Formal charge

0

Molecular weight

460.487 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c6c(C=5C(n2c(c(c(c1ccccc1)n2)c3ccccc3)NC=5Nc4nncc4)=O)ccc(c6)O
SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n(nc(c5ccccc5)c4c6ccccc6)C2=O
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2c(nn3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc[nH]n5)c6ccccc6
Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C2=C(Nc3cc[nH]n3)Nc4n(nc(c5ccccc5)c4c6ccccc6)C2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)c2c(nn3c2NC(=C(C3=O)c4ccc(cc4)O)Nc5cc[nH]n5)c6ccccc6

IUPAC InChI

InChI=1S/C27H20N6O2/c34-20-13-11-18(12-14-20)23-25(29-21-15-16-28-31-21)30-26-22(17-7-3-1-4-8-17)24(32-33(26)27(23)35)19-9-5-2-6-10-19/h1-16,30,34H,(H2,28,29,31)

IUPAC InChI key

JQISKVNEPAUUQB-UHFFFAOYSA-N
WBS

wwPDB Information

Atom count

55 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-10-09

Last modified at

2021-04-16

Status

Released

Obsoleted

Not Assigned