Chemical Components in the PDB

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Z7P : Summary

Code

Z7P

One-letter code

X

Molecule name

(2R,3R,4S,5S,6R)-3,4-dihydroxy-5-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyloxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R,4S,5S,6R)-3,4-dihydroxy-5-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyloxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
OpenEye OEToolkits 2.0.7 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-6-methyl-5-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,4-bis(oxidanyl)oxan-2-yl] hydrogen phosphate

Formula

C23 H33 N4 O20 P3

Formal charge

0

Molecular weight

778.444 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2OC(C)C(/N=C/c3c(COP(=O)(O)O)cnc(C)c3O)C(O)C2O)C(O)C1O
SMILES CACTVS 3.385 C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(OC(C(C2O)O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)C)O
Canonical SMILES CACTVS 3.385 C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)[C@H](O)[C@@H](O)[C@@H]1N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)C)O

IUPAC InChI

InChI=1S/C23H33N4O20P3/c1-9-16(29)12(11(5-24-9)7-42-48(35,36)37)6-25-15-10(2)44-22(20(33)18(15)31)46-50(40,41)47-49(38,39)43-8-13-17(30)19(32)21(45-13)27-4-3-14(28)26-23(27)34/h3-6,10,13,15,17-22,29-33H,7-8H2,1-2H3,(H,38,39)(H,40,41)(H,26,28,34)(H2,35,36,37)/b25-6+/t10-,13-,15-,17-,18+,19-,20-,21-,22-/m1/s1

IUPAC InChI key

YCGRRMXEGFNOLB-XUIBUIKDSA-N
Z7P

wwPDB Information

Atom count

83 (50 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-12

Last modified at

2021-04-23

Status

Released

Obsoleted

Not Assigned