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Summary Geometry Related PDB entries

A1BBW

Summary

Name:	N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide
Formula:	C25 H19 N5 O
Formal charge:	0
Formula weight:	405.451 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R})-4-cyano-2,3-dihydro-1~{H}-inden-1-yl]-4-(quinazolin-4-ylamino)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N#Cc1cccc2c1CCC2NC(=O)c1ccc(cc1)Nc1ncnc2ccccc21
InChI	InChI	1.06	InChI=1S/C25H19N5O/c26-14-17-4-3-6-20-19(17)12-13-23(20)30-25(31)16-8-10-18(11-9-16)29-24-21-5-1-2-7-22(21)27-15-28-24/h1-11,15,23H,12-13H2,(H,30,31)(H,27,28,29)/t23-/m1/s1
InChIKey	InChI	1.06	PHHSGPIPVMRBMQ-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(N[C@@H]1CCc2c(cccc12)C#N)c3ccc(Nc4ncnc5ccccc45)cc3
SMILES	CACTVS	3.385	O=C(N[CH]1CCc2c(cccc12)C#N)c3ccc(Nc4ncnc5ccccc45)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)C(=O)N[C@@H]4CCc5c4cccc5C#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)C(=O)NC4CCc5c4cccc5C#N

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