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Summary Geometry Related PDB entries

VVS

Summary

Name:	2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
Formula:	C22 H30 N4 O
Formal charge:	0
Formula weight:	366.5 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,6-bis(1H-imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
OpenEye OEToolkits	1.7.6	2,6-bis(imidazol-1-ylmethyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1ccn(c1)Cc2c(O)c(cc(c2)C(C)(C)CC(C)(C)C)Cn3ccnc3
InChI	InChI	1.03	InChI=1S/C22H30N4O/c1-21(2,3)14-22(4,5)19-10-17(12-25-8-6-23-15-25)20(27)18(11-19)13-26-9-7-24-16-26/h6-11,15-16,27H,12-14H2,1-5H3
InChIKey	InChI	1.03	PCIJWPBOCDNTJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn3ccnc3)c1
SMILES	CACTVS	3.385	CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn3ccnc3)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)CC(C)(C)c1cc(c(c(c1)Cn2ccnc2)O)Cn3ccnc3
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)CC(C)(C)c1cc(c(c(c1)Cn2ccnc2)O)Cn3ccnc3

227344

数据于2024-11-13公开中

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