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Summary Geometry Related PDB entries

RBD

Summary

Name:	(R,R)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate
Formula:	C14 H22 N5 O8 P
Formal charge:	0
Formula weight:	419.327 Da
Component type:	DNA LINKING

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R,4R)-1-{9-[(2R,4S,5R)-4-hydroxy-5-{[(trihydroxy-lambda~5~-phosphanyl)oxy]methyl}tetrahydrofuran-2-yl]-9H-purin-6-yl}pyrrolidine-3,4-diol (non-preferred name)
OpenEye OEToolkits	1.7.6	(3R,4R)-1-[9-[(2R,4S,5R)-4-oxidanyl-5-[[tris(oxidanyl)-$l^{5}-phosphanyl]oxymethyl]oxolan-2-yl]purin-6-yl]pyrrolidine-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O
InChI	InChI	1.03	InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8+,9+,10+,11+/m0/s1
InChIKey	InChI	1.03	AFIPVZHEZSDVQA-VPJKUYQRSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1C[C@@H](O[C@@H]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[C@@H](O)[C@H](O)C4
SMILES	CACTVS	3.385	O[CH]1C[CH](O[CH]1CO[PH](O)(O)O)n2cnc3c(ncnc23)N4C[CH](O)[CH](O)C4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1nc2c(c(n1)N3C[C@H]([C@@H](C3)O)O)ncn2[C@H]4C[C@@H]([C@H](O4)COP(O)(O)O)O
SMILES	OpenEye OEToolkits	1.7.6	c1nc2c(c(n1)N3CC(C(C3)O)O)ncn2C4CC(C(O4)COP(O)(O)O)O

222415

數據於2024-07-10公開中

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