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Summary Geometry Related PDB entries

31V

Summary

Name:	N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
Formula:	C27 H26 N8 O2
Formal charge:	0
Formula weight:	494.548 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-cyclopropyl-1-phenyl-1H-pyrazol-5-yl)-2-{4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}acetamide
OpenEye OEToolkits	1.9.2	N-(5-cyclopropyl-2-phenyl-pyrazol-3-yl)-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-1,2,3-triazol-1-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc2cc(nn2c1ccccc1)C3CC3)Cn6nnc(c5ccc(n4cc(nc4)C)c(OC)c5)c6
InChI	InChI	1.03	InChI=1S/C27H26N8O2/c1-18-14-33(17-28-18)24-11-10-20(12-25(24)37-2)23-15-34(32-30-23)16-27(36)29-26-13-22(19-8-9-19)31-35(26)21-6-4-3-5-7-21/h3-7,10-15,17,19H,8-9,16H2,1-2H3,(H,29,36)
InChIKey	InChI	1.03	FQGDIYVVDKJSNC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3
SMILES	CACTVS	3.385	COc1cc(ccc1n2cnc(C)c2)c3cn(CC(=O)Nc4cc(nn4c5ccccc5)C6CC6)nn3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)CC(=O)Nc4cc(nn4c5ccccc5)C6CC6
SMILES	OpenEye OEToolkits	1.9.2	Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)CC(=O)Nc4cc(nn4c5ccccc5)C6CC6

225946

数据于2024-10-09公开中

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