Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7AM : Summary

Code

7AM

One-letter code

X

Molecule name

[[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 [[(2~{S})-2-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-phenyl-propanoyl]amino]phosphonic acid

Formula

C22 H21 N4 O4 P S

Formal charge

0

Molecular weight

468.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3c2
SMILES OpenEye OEToolkits 2.0.5 Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)C(=O)NP(=O)(O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)c2sc3ncnc(N[C@@H](Cc4ccccc4)C(=O)N[P](O)(O)=O)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)C(=O)NP(=O)(O)O

IUPAC InChI

InChI=1S/C22H21N4O4PS/c1-14-7-9-16(10-8-14)19-12-17-20(23-13-24-22(17)32-19)25-18(21(27)26-31(28,29)30)11-15-5-3-2-4-6-15/h2-10,12-13,18H,11H2,1H3,(H,23,24,25)(H3,26,27,28,29,30)/t18-/m0/s1

IUPAC InChI key

FWELKNKHGIBMRD-SFHVURJKSA-N
7AM

wwPDB Information

Atom count

53 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-25

Last modified at

2017-03-10

Status

Released

Obsoleted

Not Assigned