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Summary Geometry Related PDB entries

JCY

Summary

Name:	1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
Formula:	C25 H30 F N5 O
Formal charge:	0
Formula weight:	435.537 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
OpenEye OEToolkits	2.0.6	1-[5-[4-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c4c(cc(c1)c2c(cc(cc2)F)OCCc3c(n(C)nc3C)C)c(CN(C)C)nn4C
InChI	InChI	1.03	InChI=1S/C25H30FN5O/c1-16-20(17(2)30(5)27-16)11-12-32-25-14-19(26)8-9-21(25)18-7-10-24-22(13-18)23(15-29(3)4)28-31(24)6/h7-10,13-14H,11-12,15H2,1-6H3
InChIKey	InChI	1.03	YEOAAQMCKFJWKF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
SMILES	CACTVS	3.385	CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c(nn4C)CN(C)C)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(n(n1)C)C)CCOc2cc(ccc2c3ccc4c(c3)c(nn4C)CN(C)C)F

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