77H

N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide

Created:	2016-09-08
Last modified:	2017-08-30

Find Related PDB Entry
1 entries where 77H is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	56
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	22

2D diagram of 77H

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	N-[5-(2-aminopurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-dihydroxybenzamide
Systematic Name (OpenEye OEToolkits)	N-[5-(2-azanylpurin-9-yl)pentyl]-5-(4-fluorophenyl)-2,3-bis(oxidanyl)benzamide
Formula	C₂₃ H₂₃ F N₆ O₃
Molecular Weight	450.466
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cn(c2c1cnc(n2)N)CCCCCNC(c4c(c(cc(c3ccc(F)cc3)c4)O)O)=O
SMILES	CACTVS	3.385	Nc1ncc2ncn(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)c2n1
SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3nc(nc4)N)F
Canonical SMILES	CACTVS	3.385	Nc1ncc2ncn(CCCCCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)c2n1
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1cc(ccc1c2cc(c(c(c2)O)O)C(=O)NCCCCCn3cnc4c3nc(nc4)N)F
InChI	InChI	1.03	InChI=1S/C23H23FN6O3/c24-16-6-4-14(5-7-16)15-10-17(20(32)19(31)11-15)22(33)26-8-2-1-3-9-30-13-28-18-12-27-23(25)29-21(18)30/h4-7,10-13,31-32H,1-3,8-9H2,(H,26,33)(H2,25,27,29)
InChIKey	InChI	1.03	KUZQYEZWVYHXLQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	129900126

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.