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Summary Geometry Related PDB entries

NL0

Summary

Name:	4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine
Formula:	C23 H26 F3 N5
Formal charge:	0
Formula weight:	429.481 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine
OpenEye OEToolkits	2.0.7	4-methyl-~{N}-[(1~{R})-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-yl-phthalazin-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cccc(c1C)C(C)Nc1nnc(C)c2ccc(cc12)N1CCNCC1
InChI	InChI	1.03	InChI=1S/C23H26F3N5/c1-14-18(5-4-6-21(14)23(24,25)26)15(2)28-22-20-13-17(31-11-9-27-10-12-31)7-8-19(20)16(3)29-30-22/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,30)/t15-/m1/s1
InChIKey	InChI	1.03	MJSKXOIIHARCLW-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1nnc(C)c2ccc(cc12)N3CCNCC3)c4cccc(c4C)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](Nc1nnc(C)c2ccc(cc12)N3CCNCC3)c4cccc(c4C)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccc1C(F)(F)F)[C@@H](C)Nc2c3cc(ccc3c(nn2)C)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccc1C(F)(F)F)C(C)Nc2c3cc(ccc3c(nn2)C)N4CCNCC4

227344

数据于2024-11-13公开中

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