Chemical Components in the PDB

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55W : Summary

Code

55W

One-letter code

X

Molecule name

1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid
OpenEye OEToolkits 1.9.2 1-[4-(7-azanyl-5-methyl-pyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-[[(2,4-dimethylphenyl)-methoxy-phosphoryl]amino]pyrazole-4-carboxylic acid

Formula

C26 H26 N7 O4 P

Formal charge

0

Molecular weight

531.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc(c1)n3cc(C(=O)O)c(NP(OC)(=O)c2ccc(C)cc2C)n3)c5cc4n(c(N)cc(C)n4)n5
SMILES CACTVS 3.385 CO[P](=O)(Nc1nn(cc1C(O)=O)c2ccc(cc2)c3cc4nc(C)cc(N)n4n3)c5ccc(C)cc5C
SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c(c1)C)P(=O)(Nc2c(cn(n2)c3ccc(cc3)c4cc5nc(cc(n5n4)N)C)C(=O)O)OC
Canonical SMILES CACTVS 3.385 CO[P@@](=O)(Nc1nn(cc1C(O)=O)c2ccc(cc2)c3cc4nc(C)cc(N)n4n3)c5ccc(C)cc5C
Canonical SMILES OpenEye OEToolkits 1.9.2 Cc1ccc(c(c1)C)[P@](=O)(Nc2c(cn(n2)c3ccc(cc3)c4cc5nc(cc(n5n4)N)C)C(=O)O)OC

IUPAC InChI

InChI=1S/C26H26N7O4P/c1-15-5-10-22(16(2)11-15)38(36,37-4)31-25-20(26(34)35)14-32(30-25)19-8-6-18(7-9-19)21-13-24-28-17(3)12-23(27)33(24)29-21/h5-14H,27H2,1-4H3,(H,34,35)(H,30,31,36)/t38-/m1/s1

IUPAC InChI key

DGOTYTQLPLGHOO-KXQOOQHDSA-N
55W

wwPDB Information

Atom count

64 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-31

Last modified at

2016-06-10

Status

Released

Obsoleted

Not Assigned