Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

M2V : Summary

Code

M2V

One-letter code

X

Molecule name

[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
OpenEye OEToolkits 2.0.7 [(1~{R})-1-[[6-(3-chloranyl-4-methyl-phenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid

Formula

C21 H19 Cl N3 O3 P S

Formal charge

0

Molecular weight

459.886 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(c2c(sc(c1cc(Cl)c(cc1)C)c2)ncn3)NC(P(O)(O)=O)Cc4ccccc4
SMILES CACTVS 3.385 Cc1ccc(cc1Cl)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1Cl)c2sc3ncnc(N[C@@H](Cc4ccccc4)[P](O)(O)=O)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc(cc1Cl)c2cc3c(ncnc3s2)N[C@@H](Cc4ccccc4)P(=O)(O)O

IUPAC InChI

InChI=1S/C21H19ClN3O3PS/c1-13-7-8-15(10-17(13)22)18-11-16-20(23-12-24-21(16)30-18)25-19(29(26,27)28)9-14-5-3-2-4-6-14/h2-8,10-12,19H,9H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1

IUPAC InChI key

FHHLLOYGUMAOOP-LJQANCHMSA-N
M2V

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-03-19

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned