Chemical Components in the PDB

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7Y5 : Summary

Code

7Y5

One-letter code

X

Molecule name

Selatogrel

Synonyms

[(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid
[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid
4-((R)-2-((6-((S)-3-Methoxypyrrolidin-1-yl)-2-phenylpyrimidine-4-carbonyl)amino)-3-phosphonopropionyl)piperazine-1-carboxylic acid butyl ester

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 [(2~{R})-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(3~{S})-3-methoxypyrrolidin-1-yl]-2-phenyl-pyrimidin-4-yl]carbonylamino]-3-oxidanylidene-propyl]phosphonic acid

Formula

C28 H39 N6 O8 P

Formal charge

0

Molecular weight

618.618 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCOC(=O)N1CCN(CC1)C(=O)[CH](C[P](O)(O)=O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[CH](C4)OC
SMILES OpenEye OEToolkits 2.0.7 CCCCOC(=O)N1CCN(CC1)C(=O)C(CP(=O)(O)O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CCC(C4)OC
Canonical SMILES CACTVS 3.385 CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](C[P](O)(O)=O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[C@@H](C4)OC
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCOC(=O)N1CCN(CC1)C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(nc(n2)c3ccccc3)N4CC[C@@H](C4)OC

IUPAC InChI

InChI=1S/C28H39N6O8P/c1-3-4-16-42-28(37)33-14-12-32(13-15-33)27(36)23(19-43(38,39)40)30-26(35)22-17-24(34-11-10-21(18-34)41-2)31-25(29-22)20-8-6-5-7-9-20/h5-9,17,21,23H,3-4,10-16,18-19H2,1-2H3,(H,30,35)(H2,38,39,40)/t21-,23-/m0/s1

IUPAC InChI key

FYXHWMQPCJOJCH-GMAHTHKFSA-N
7Y5

wwPDB Information

Atom count

82 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-09-14

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned