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Summary Geometry Related PDB entries

JML

Summary

Name:	2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione
Formula:	C19 H17 N3 O2
Formal charge:	0
Formula weight:	319.357 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-benzyl-6,6-dimethyl-1H-imidazo[4,5-h]isoquinoline-7,9(6H,8H)-dione
OpenEye OEToolkits	2.0.7	6,6-dimethyl-2-(phenylmethyl)-1~{H}-imidazo[4,5-h]isoquinoline-7,9-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC(=O)C(C)(C)c2ccc3nc(Cc4ccccc4)[NH]c3c12
InChI	InChI	1.03	InChI=1S/C19H17N3O2/c1-19(2)12-8-9-13-16(15(12)17(23)22-18(19)24)21-14(20-13)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKey	InChI	1.03	UGKFKEYUQJUJCE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)C(=O)NC(=O)c2c3[nH]c(Cc4ccccc4)nc3ccc12
SMILES	CACTVS	3.385	CC1(C)C(=O)NC(=O)c2c3[nH]c(Cc4ccccc4)nc3ccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(c2ccc3c(c2C(=O)NC1=O)[nH]c(n3)Cc4ccccc4)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(c2ccc3c(c2C(=O)NC1=O)[nH]c(n3)Cc4ccccc4)C

222415

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