Chemical Components in the PDB

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KF7 : Summary

Code

KF7

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 [(1S)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-phenylethyl]phosphonic acid
OpenEye OEToolkits 2.0.6 [(1~{S})-1-[[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenyl-ethyl]phosphonic acid

Formula

C21 H20 N3 O3 P S

Formal charge

0

Molecular weight

425.441 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OP(C(Nc3c2cc(c1ccc(C)cc1)sc2ncn3)Cc4ccccc4)(=O)O
SMILES CACTVS 3.385 Cc1ccc(cc1)c2sc3ncnc(N[CH](Cc4ccccc4)[P](O)(O)=O)c3c2
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)c2cc3c(ncnc3s2)NC(Cc4ccccc4)P(=O)(O)O
Canonical SMILES CACTVS 3.385 Cc1ccc(cc1)c2sc3ncnc(N[C@H](Cc4ccccc4)[P](O)(O)=O)c3c2
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1)c2cc3c(ncnc3s2)N[C@H](Cc4ccccc4)P(=O)(O)O

IUPAC InChI

InChI=1S/C21H20N3O3PS/c1-14-7-9-16(10-8-14)18-12-17-20(22-13-23-21(17)29-18)24-19(28(25,26)27)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3,(H,22,23,24)(H2,25,26,27)/t19-/m0/s1

IUPAC InChI key

UYKRLVOVLULTHW-IBGZPJMESA-N
KF7

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-29

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned