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Summary Geometry Related PDB entries

XNN

Summary

Name:	N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
Formula:	C22 H26 N8 S
Formal charge:	0
Formula weight:	434.56 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~8~-(cyclopropylmethyl)-2-(2,6-diazaspiro[3.3]hept-2-yl)-N~4~-[2-(methylsulfanyl)phenyl]pyrimido[5,4-d]pyrimidine-4,8-diamine
OpenEye OEToolkits	1.7.0	N4-(cyclopropylmethyl)-6-(2,6-diazaspiro[3.3]heptan-2-yl)-N8-(2-methylsulfanylphenyl)pyrimido[5,4-d]pyrimidine-4,8-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n2c(nc1c(ncnc1c2Nc3ccccc3SC)NCC4CC4)N6CC5(CNC5)C6
SMILES_CANONICAL	CACTVS	3.370	CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5
SMILES	CACTVS	3.370	CSc1ccccc1Nc2nc(nc3c(NCC4CC4)ncnc23)N5CC6(CNC6)C5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CC6(C5)CNC6
SMILES	OpenEye OEToolkits	1.7.0	CSc1ccccc1Nc2c3c(c(ncn3)NCC4CC4)nc(n2)N5CC6(C5)CNC6
InChI	InChI	1.03	InChI=1S/C22H26N8S/c1-31-16-5-3-2-4-15(16)27-20-17-18(19(26-13-25-17)24-8-14-6-7-14)28-21(29-20)30-11-22(12-30)9-23-10-22/h2-5,13-14,23H,6-12H2,1H3,(H,24,25,26)(H,27,28,29)
InChIKey	InChI	1.03	HWRXWXISYHCNJM-UHFFFAOYSA-N

227111

数据于2024-11-06公开中

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