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Summary Geometry Related PDB entries

X17

Summary

Name:	(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
Formula:	C22 H29 N3 O2
Formal charge:	0
Formula weight:	367.485 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	11.02	(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
OpenEye OEToolkits	1.6.1	(5S)-5-(1-adamantyl)-2-azanyl-5-(4-methoxy-3-methyl-phenyl)-3-methyl-imidazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	11.02	O=C1N(C(=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4)C5)N)C
SMILES_CANONICAL	CACTVS	3.352	COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)[C@@]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4
SMILES	CACTVS	3.352	COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O)[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)C34CC5CC(C3)CC(C5)C4
SMILES	OpenEye OEToolkits	1.7.0	Cc1cc(ccc1OC)C2(C(=O)N(C(=N2)N)C)C34CC5CC(C3)CC(C5)C4
InChI	InChI	1.03	InChI=1S/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14-,15+,16-,21-,22-/m0/s1
InChIKey	InChI	1.03	HZIOSWLCMNAEBB-HJBSZYCQSA-N

223532

数据于2024-08-07公开中

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