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Summary Geometry Related PDB entries

3JC

Summary

Name:	(7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
Formula:	C15 H15 N3 O
Formal charge:	0
Formula weight:	253.299 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
OpenEye OEToolkits	1.9.2	(7S)-2-azanyl-4-methyl-7-phenyl-7,8-dihydro-6H-quinazolin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3c1c(nc(nc1CC(c2ccccc2)C3)N)C
InChI	InChI	1.03	InChI=1S/C15H15N3O/c1-9-14-12(18-15(16)17-9)7-11(8-13(14)19)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,16,17,18)/t11-/m0/s1
InChIKey	InChI	1.03	PHMJMYBSWXYOLM-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc(N)nc2C[C@@H](CC(=O)c12)c3ccccc3
SMILES	CACTVS	3.385	Cc1nc(N)nc2C[CH](CC(=O)c12)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c2c(nc(n1)N)C[C@@H](CC2=O)c3ccccc3
SMILES	OpenEye OEToolkits	1.9.2	Cc1c2c(nc(n1)N)CC(CC2=O)c3ccccc3

222415

PDB entries from 2024-07-10

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