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Summary Geometry Related PDB entries

YRM

Summary

Name:	(5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
Formula:	C17 H18 F3 N5 O2
Formal charge:	0
Formula weight:	381.352 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
OpenEye OEToolkits	2.0.7	(5~{S})-6,6-dimethyl-8-[7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(n2cncc2c1)N1CCC2(NC(=O)NC2=O)C(C)(C)C1
InChI	InChI	1.03	InChI=1S/C17H18F3N5O2/c1-15(2)8-24(4-3-16(15)13(26)22-14(27)23-16)12-6-10(17(18,19)20)5-11-7-21-9-25(11)12/h5-7,9H,3-4,8H2,1-2H3,(H2,22,23,26,27)/t16-/m1/s1
InChIKey	InChI	1.03	UBMTZODMRPHSBC-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CN(CC[C@]12NC(=O)NC2=O)c3cc(cc4cncn34)C(F)(F)F
SMILES	CACTVS	3.385	CC1(C)CN(CC[C]12NC(=O)NC2=O)c3cc(cc4cncn34)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CN(CC[C@@]12C(=O)NC(=O)N2)c3cc(cc4n3cnc4)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CN(CCC12C(=O)NC(=O)N2)c3cc(cc4n3cnc4)C(F)(F)F)C

222415

数据于2024-07-10公开中

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