Chemical Components in the PDB

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CMK : Summary

Code

CMK

One-letter code

X

Molecule name

CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID

Synonyms

CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2R,4R,5R,6R)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
OpenEye OEToolkits 1.5.0 (2R,4R,5R,6R)-2-[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-oxane-2-carboxylic acid

Formula

C17 H26 N3 O15 P

Formal charge

0

Molecular weight

543.373 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C1(OC(C(O)CO)C(O)C(O)C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O
SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O
Canonical SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O

IUPAC InChI

InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1

IUPAC InChI key

YWWJKULNWGRYAS-UOVSKDHASA-N
CMK

wwPDB Information

Atom count

62 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-11-21

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned