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Summary Geometry Related PDB entries

5X1

Summary

Name:	3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide
Formula:	C28 H31 F3 N6 O
Formal charge:	0
Formula weight:	524.581 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.4	3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C28H31F3N6O/c1-19-15-37(25-13-32-18-33-14-25)17-22-12-24(3-4-26(19)22)34-27(38)21-9-20(10-23(11-21)28(29,30)31)16-36-7-5-35(2)6-8-36/h3-4,9-14,18-19H,5-8,15-17H2,1-2H3,(H,34,38)/t19-/m0/s1
InChIKey	InChI	1.03	FXWGWJNBGHQODS-IBGZPJMESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5
SMILES	CACTVS	3.385	C[CH]1CN(Cc2cc(NC(=O)c3cc(CN4CCN(C)CC4)cc(c3)C(F)(F)F)ccc12)c5cncnc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@H]1CN(Cc2c1ccc(c2)NC(=O)c3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5
SMILES	OpenEye OEToolkits	2.0.4	CC1CN(Cc2c1ccc(c2)NC(=O)c3cc(cc(c3)C(F)(F)F)CN4CCN(CC4)C)c5cncnc5

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