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Summary Geometry Related PDB entries

ERP

Summary

Name:	6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine
Formula:	C24 H20 N4 O4
Formal charge:	0
Formula weight:	428.44 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine
OpenEye OEToolkits	2.0.6	(2~{R},3~{S},4~{R},5~{R})-2-(hydroxymethyl)-5-[6-[2-(4-phenylphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)C#Cc5ccc(c4ccccc4)cc5
InChI	InChI	1.03	InChI=1S/C24H20N4O4/c29-12-19-21(30)22(31)24(32-19)28-14-27-20-18(25-13-26-23(20)28)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,13-14,19,21-22,24,29-31H,12H2/t19-,21-,22-,24-/m1/s1
InChIKey	InChI	1.03	VJQTZOVBQVSIJJ-VDEHWKIFSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc4)c5ccccc5
SMILES	CACTVS	3.385	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(ncnc23)C#Cc4ccc(cc4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc(cc1)c2ccc(cc2)C#Cc3c4c(ncn3)n(cn4)C5C(C(C(O5)CO)O)O

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건을2024-07-24부터공개중

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