XNA

N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine

Created:	2011-01-12
Last modified:	2011-06-04

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1 entries where XNA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	55
Chiral Atom Count	0
Bond Count	59
Aromatic Bond Count	17

2D diagram of XNA

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Chemical Component Summary
Name	N~8~-(cyclopropylmethyl)-N~4~-(2-methylphenyl)-2-(piperazin-1-yl)pyrimido[5,4-d]pyrimidine-4,8-diamine
Systematic Name (OpenEye OEToolkits)	N4-(cyclopropylmethyl)-N8-(2-methylphenyl)-6-piperazin-1-yl-pyrimido[5,4-d]pyrimidine-4,8-diamine
Formula	C₂₁ H₂₆ N₈
Molecular Weight	390.485
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(Nc1ccccc1C)c5ncnc(NCC2CC2)c5nc3N4CCNCC4
SMILES	CACTVS	3.370	Cc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCNCC5
SMILES	OpenEye OEToolkits	1.7.0	Cc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CCNCC5
Canonical SMILES	CACTVS	3.370	Cc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CCNCC5
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CCNCC5
InChI	InChI	1.03	InChI=1S/C21H26N8/c1-14-4-2-3-5-16(14)26-20-17-18(19(25-13-24-17)23-12-15-6-7-15)27-21(28-20)29-10-8-22-9-11-29/h2-5,13,15,22H,6-12H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKey	InChI	1.03	YOLJYZUKAHEMMW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	53348215
ChEMBL	CHEMBL2017209

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.