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Summary Geometry Related PDB entries

LGQ

Summary

Name:	6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine
Formula:	C18 H13 F3 N6
Formal charge:	0
Formula weight:	370.331 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	6-phenyl-~{N}3-[4-(trifluoromethyl)phenyl]-1~{H}-pyrazolo[3,4-d]pyrimidine-3,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H13F3N6/c19-18(20,21)11-6-8-12(9-7-11)23-16-13-14(22)24-15(25-17(13)27-26-16)10-4-2-1-3-5-10/h1-9H,(H4,22,23,24,25,26,27)
InChIKey	InChI	1.03	HYUDDHSPJFCULQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4
SMILES	CACTVS	3.385	Nc1nc(nc2[nH]nc(Nc3ccc(cc3)C(F)(F)F)c12)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nc(c3c(n2)[nH]nc3Nc4ccc(cc4)C(F)(F)F)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2nc(c3c(n2)[nH]nc3Nc4ccc(cc4)C(F)(F)F)N

222415

PDB entries from 2024-07-10

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