6CE

5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine

Created:	2016-03-10
Last modified:	2020-06-05

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1 entries where 6CE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	4
Bond Count	63
Aromatic Bond Count	15

2D diagram of 6CE

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Chemical Component Summary
Name	5'-S-[(S)-hydroxy{[2-(1H-indol-3-yl)ethyl]amino}phosphoryl]-5'-thioguanosine
Synonyms	TrpGMPS
Systematic Name (OpenEye OEToolkits)	[(2~{S},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-~{N}-[2-(1~{H}-indol-3-yl)ethyl]phosphonamidic acid
Formula	C₂₀ H₂₄ N₇ O₆ P S
Molecular Weight	521.487
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C3(C(C(CSP(NCCc2c1ccccc1nc2)(=O)O)OC3n4cnc5c4NC(=NC5=O)N)O)O
SMILES	CACTVS	3.385	NC1=NC(=O)c2ncn([CH]3O[CH](CS[P](O)(=O)NCCc4c[nH]c5ccccc45)[CH](O)[CH]3O)c2N1
SMILES	OpenEye OEToolkits	2.0.4	c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)SCC3C(C(C(O3)n4cnc5c4NC(=NC5=O)N)O)O
Canonical SMILES	CACTVS	3.385	NC1=NC(=O)c2ncn([C@@H]3O[C@H](CS[P](O)(=O)NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2N1
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1ccc2c(c1)c(c[nH]2)CCNP(=O)(O)SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4NC(=NC5=O)N)O)O
InChI	InChI	1.03	InChI=1S/C20H24N7O6PS/c21-20-25-17-14(18(30)26-20)23-9-27(17)19-16(29)15(28)13(33-19)8-35-34(31,32)24-6-5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13,15-16,19,22,28-29H,5-6,8H2,(H2,24,31,32)(H3,21,25,26,30)/t13-,15-,16-,19-/m1/s1
InChIKey	InChI	1.03	WJQUHDQKVRSGDO-NVQRDWNXSA-N

Related Resource References

Resource Name	Reference
PubChem	124220664, 135567156

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