Chemical Components in the PDB

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S91 : Summary

Code

S91

One-letter code

X

Molecule name

[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 [4-({5-carbamoyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid
OpenEye OEToolkits 1.5.0 2-[4-[[5-aminocarbonyl-4-[(3-methylphenyl)amino]pyrimidin-2-yl]amino]phenyl]ethanoic acid

Formula

C20 H19 N5 O3

Formal charge

0

Molecular weight

377.397 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)Nc3cc(ccc3)C
SMILES CACTVS 3.341 Cc1cccc(Nc2nc(Nc3ccc(CC(O)=O)cc3)ncc2C(N)=O)c1
SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)O)C(=O)N
Canonical SMILES CACTVS 3.341 Cc1cccc(Nc2nc(Nc3ccc(CC(O)=O)cc3)ncc2C(N)=O)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)O)C(=O)N

IUPAC InChI

InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)

IUPAC InChI key

PAIQRYUOBBCBSE-UHFFFAOYSA-N
S91

wwPDB Information

Atom count

47 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-22

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned