Chemical Components in the PDB

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YS4 : Summary

Code

YS4

One-letter code

X

Molecule name

[({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)

Systematic names

ProgramVersionName
ACDLabs 12.01 [({4-[4-(propan-2-yloxy)phenyl]pyridin-2-yl}amino)methanediyl]bis(phosphonic acid)
OpenEye OEToolkits 1.7.6 [phosphono-[[4-(4-propan-2-yloxyphenyl)pyridin-2-yl]amino]methyl]phosphonic acid

Formula

C15 H20 N2 O7 P2

Formal charge

0

Molecular weight

402.276 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(Nc1nccc(c1)c2ccc(OC(C)C)cc2)P(=O)(O)O
SMILES CACTVS 3.370 CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2
SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O
Canonical SMILES CACTVS 3.370 CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O

IUPAC InChI

InChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)

IUPAC InChI key

DTXBFSJBRGLOHO-UHFFFAOYSA-N
YS4

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-30

Last modified at

2012-03-16

Status

Released

Obsoleted

Not Assigned