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Summary Geometry Related PDB entries

F5J

Summary

Name:	7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C17 H18 N4 O4
Formal charge:	0
Formula weight:	342.349 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-[(5R)-5-C-phenyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits	2.0.6	(2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[(~{R})-oxidanyl(phenyl)methyl]oxolane-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2cc1c(ncnc1n2C4C(C(O)C(C(c3ccccc3)O)O4)O)N
InChI	InChI	1.03	InChI=1S/C17H18N4O4/c18-15-10-6-7-21(16(10)20-8-19-15)17-13(24)12(23)14(25-17)11(22)9-4-2-1-3-5-9/h1-8,11-14,17,22-24H,(H2,18,19,20)/t11-,12+,13-,14-,17-/m1/s1
InChIKey	InChI	1.03	WWOOWAHTEXIWBO-QFRSUPTLSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(ccc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)[C@H](O)c4ccccc4
SMILES	CACTVS	3.385	Nc1ncnc2n(ccc12)[CH]3O[CH]([CH](O)[CH]3O)[CH](O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)[C@H]([C@@H]2[C@H]([C@H]([C@@H](O2)n3ccc4c3ncnc4N)O)O)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)C(C2C(C(C(O2)n3ccc4c3ncnc4N)O)O)O

218500

PDB entries from 2024-04-17

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