CMK

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

Created:	2001-11-21
Last modified:	2020-06-05

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6 entries where CMK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	10
Bond Count	64
Aromatic Bond Count	6

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Chemical Component Summary
Name	CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID
Synonyms	CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
Systematic Name (OpenEye OEToolkits)	(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
Molecular Weight	543.373
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	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
InChIKey	InChI	1.03	YWWJKULNWGRYAS-UOVSKDHASA-N

Drug Info: DrugBank

DrugBank ID	DB04482
Name	Cmp-2-Keto-3-Deoxy-Octulosonic Acid
Groups	experimental
Synonyms	Cmp-2-Keto-3-Deoxy-Octulosonic Acid

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
3-deoxy-manno-octulosonate cytidylyltransferase	MSKAVIVIPARYGSSRLPGKPLLDIVGKPMIQHVYERALQVAGVAEVWVA...	unknown
3-deoxy-manno-octulosonate cytidylyltransferase	MSFTVIIPARFASSRLPGKPLADIKGKPMIQHVFEKALQSGASRVIIATD...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682