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Summary Geometry Related PDB entries

4JR

Summary

Name:	2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
Formula:	C25 H28 N4 O
Formal charge:	0
Formula weight:	400.516 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(biphenyl-4-yl)-8-[(1-methyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
OpenEye OEToolkits	1.7.6	8-[(1-methylimidazol-2-yl)methyl]-2-(4-phenylphenyl)-2,8-diazaspiro[4.5]decan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3N(c2ccc(c1ccccc1)cc2)CCC34CCN(CC4)Cc5nccn5C
InChI	InChI	1.03	InChI=1S/C25H28N4O/c1-27-18-14-26-23(27)19-28-15-11-25(12-16-28)13-17-29(24(25)30)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,14,18H,11-13,15-17,19H2,1H3
InChIKey	InChI	1.03	QFZKAEGCEQQJEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O
SMILES	CACTVS	3.370	Cn1ccnc1CN2CCC3(CC2)CCN(c4ccc(cc4)c5ccccc5)C3=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5
SMILES	OpenEye OEToolkits	1.7.6	Cn1ccnc1CN2CCC3(CC2)CCN(C3=O)c4ccc(cc4)c5ccccc5

222624

数据于2024-07-17公开中

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