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Summary Geometry Related PDB entries

QL1

Summary

Name:	(5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one
Formula:	C21 H27 N3 O2
Formal charge:	0
Formula weight:	353.458 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5R)-2-amino-5-(4-methoxyphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]decan-1-yl]-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits	2.0.7	(5~{R})-5-(1-adamantyl)-2-azanyl-5-(4-methoxyphenyl)-3-methyl-imidazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N4(C(N)=NC(C13CC2CC(C1)CC(C2)C3)(C4=O)c5ccc(cc5)OC)C
InChI	InChI	1.03	InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13-,14+,15-,20-,21-/m1/s1
InChIKey	InChI	1.03	BGCGXOOJJMGOQV-JQGYYDNOSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)[C@]2(N=C(N)N(C)C2=O)C34CC5CC(CC(C5)C3)C4
SMILES	CACTVS	3.385	COc1ccc(cc1)[C]2(N=C(N)N(C)C2=O)C34CC5CC(CC(C5)C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=O)[C@](N=C1N)(c2ccc(cc2)OC)C34CC5CC(C3)CC(C5)C4
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)C(N=C1N)(c2ccc(cc2)OC)C34CC5CC(C3)CC(C5)C4

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건을2024-07-17부터공개중

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