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Summary Geometry Related PDB entries

B5Q

Summary

Name:	[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Formula:	C25 H23 N5 O
Formal charge:	0
Formula weight:	409.483 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)
InChIKey	InChI	1.03	MNDBIURAICAMAU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
SMILES	CACTVS	3.385	CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CNCc1ccccc1c2ccc3c(c2)c(nc(n3)N)C(=O)N4Cc5ccccc5C4
SMILES	OpenEye OEToolkits	2.0.6	CNCc1ccccc1c2ccc3c(c2)c(nc(n3)N)C(=O)N4Cc5ccccc5C4

219869

PDB entries from 2024-05-15

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