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Summary Geometry Related PDB entries

77N

Summary

Name:	N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Formula:	C22 H21 F N6 O4
Formal charge:	0
Formula weight:	452.438 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{2-[2-(6-amino-9H-purin-9-yl)ethoxy]ethyl}-4'-fluoro-4,5-dihydroxy[1,1'-biphenyl]-3-carboxamide
OpenEye OEToolkits	1.7.6	N-[2-[2-(6-aminopurin-9-yl)ethoxy]ethyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cn(c2c1c(ncn2)N)CCOCCNC(c3c(c(cc(c3)c4ccc(F)cc4)O)O)=O
InChI	InChI	1.03	InChI=1S/C22H21FN6O4/c23-15-3-1-13(2-4-15)14-9-16(19(31)17(30)10-14)22(32)25-5-7-33-8-6-29-12-28-18-20(24)26-11-27-21(18)29/h1-4,9-12,30-31H,5-8H2,(H,25,32)(H2,24,26,27)
InChIKey	InChI	1.03	MBDKBZKJWMEJRT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(CCOCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
SMILES	CACTVS	3.385	Nc1ncnc2n(CCOCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)cnc12
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCOCCn3cnc4c3ncnc4N)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCOCCn3cnc4c3ncnc4N)F

223166

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