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Summary Geometry Related PDB entries

Obsolete: MOL

MOL was replaced with BIC on

Summary

Name:	3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE
Formula:	C15 H19 N3 O2
Formal charge:	0
Formula weight:	273.33 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(1S,7S)-7-amino-7-benzyl-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde
OpenEye OEToolkits	1.5.0	(1S,4S,7S)-7-amino-8-oxo-7-(phenylmethyl)-2,3,5,6-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-1-carbaldehyde

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=CC2N1C(=O)C(N)(CCN1CC2)Cc3ccccc3
InChI	InChI	1.02b	InChI=1/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1
InChIKey	InChI	1.02b	JVDDTUQPPBUQDD-DZGCQCFKBL
SMILES_CANONICAL	CACTVS	3.341	N[C@]1(CCN2CC[C@@H](C=O)N2C1=O)Cc3ccccc3
SMILES	CACTVS	3.341	N[C]1(CCN2CC[CH](C=O)N2C1=O)Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C[C@@]2(CC[N@@]3CC[C@H](N3C2=O)C=O)N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)CC2(CCN3CCC(N3C2=O)C=O)N

221716

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