Chemical Components in the PDB

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YS1 : Summary

Code

YS1

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C15 H18 N2 O7 P2

Formal charge

0

Molecular weight

400.26 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)C(Nc1nccc(c1)c3ccc(OC2CC2)cc3)P(=O)(O)O
SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1cc(ccn1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3
Canonical SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1cc(ccn1)c2ccc(OC3CC3)cc2)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O)OC3CC3

IUPAC InChI

InChI=1S/C15H18N2O7P2/c18-25(19,20)15(26(21,22)23)17-14-9-11(7-8-16-14)10-1-3-12(4-2-10)24-13-5-6-13/h1-4,7-9,13,15H,5-6H2,(H,16,17)(H2,18,19,20)(H2,21,22,23)

IUPAC InChI key

MYPRZOLXSMRMEV-UHFFFAOYSA-N
YS1

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-03-31

Last modified at

2015-04-10

Status

Released

Obsoleted

Not Assigned