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Summary Geometry Related PDB entries

W9N

Summary

Name:	1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one
Formula:	C31 H33 N7 O2
Formal charge:	0
Formula weight:	535.639 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{(1R,3r,5S)-3-[(3M)-4-methyl-3-{3-methyl-4-[(1-methyl-1H-benzimidazol-5-yl)oxy]phenyl}-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl}propan-1-one
OpenEye OEToolkits	2.0.7	1-[(1~{S},5~{R})-3-[4-methyl-3-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxy-phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cnc2cc(ccc12)Oc1ccc(cc1C)c1nn(c2ncnc(C)c21)C1CC2CCC(C1)N2C(=O)CC
InChI	InChI	1.06	InChI=1S/C31H33N7O2/c1-5-28(39)37-21-7-8-22(37)14-23(13-21)38-31-29(19(3)32-16-33-31)30(35-38)20-6-11-27(18(2)12-20)40-24-9-10-26-25(15-24)34-17-36(26)4/h6,9-12,15-17,21-23H,5,7-8,13-14H2,1-4H3/t21-,22+,23+
InChIKey	InChI	1.06	HOVNOYPBTGQGSF-JKHIJQBDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)n3nc(c4ccc(Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37
SMILES	CACTVS	3.385	CCC(=O)N1[CH]2CC[CH]1C[CH](C2)n3nc(c4ccc(Oc5ccc6n(C)cnc6c5)c(C)c4)c7c(C)ncnc37
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1[C@@H]2CC[C@H]1CC(C2)n3c4c(c(ncn4)C)c(n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1C2CCC1CC(C2)n3c4c(c(ncn4)C)c(n3)c5ccc(c(c5)C)Oc6ccc7c(c6)ncn7C

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