Chemical Components in the PDB

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E8I : Summary

Code

E8I

One-letter code

X

Molecule name

(2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid
OpenEye OEToolkits 2.0.7 (2~{S})-2-[[4-[(2-azanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenyl-butanoic acid

Formula

C23 H22 N6 O4

Formal charge

0

Molecular weight

446.459 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(CCc1ccccc1)NC(=O)Nc1ccc(cc1)Oc1nc(N)nc2[NH]ccc21
SMILES CACTVS 3.385 Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[CH](CCc4ccccc4)C(O)=O)cc3)n1
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CCC(C(=O)O)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N
Canonical SMILES CACTVS 3.385 Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[C@@H](CCc4ccccc4)C(O)=O)cc3)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N

IUPAC InChI

InChI=1S/C23H22N6O4/c24-22-28-19-17(12-13-25-19)20(29-22)33-16-9-7-15(8-10-16)26-23(32)27-18(21(30)31)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,18H,6,11H2,(H,30,31)(H2,26,27,32)(H3,24,25,28,29)/t18-/m0/s1

IUPAC InChI key

PCOWASOBSDEANU-SFHVURJKSA-N
E8I

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-12-03

Last modified at

2022-05-20

Status

Released

Obsoleted

Not Assigned