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Summary Geometry Related PDB entries

3U1

Summary

Name:	3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole
Formula:	C24 H21 F2 N5 O
Formal charge:	0
Formula weight:	433.453 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{6-[(4R)-6-azaspiro[2.5]oct-4-yloxy]pyrazin-2-yl}-5-(2,6-difluorophenyl)-1H-indazole
OpenEye OEToolkits	1.9.2	3-[6-[[(8R)-6-azaspiro[2.5]octan-8-yl]oxy]pyrazin-2-yl]-5-[2,6-bis(fluoranyl)phenyl]-1H-indazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc6cccc(F)c6c1cc2c(cc1)nnc2c5nc(OC4C3(CC3)CCNC4)cnc5
InChI	InChI	1.03	InChI=1S/C24H21F2N5O/c25-16-2-1-3-17(26)22(16)14-4-5-18-15(10-14)23(31-30-18)19-11-28-13-21(29-19)32-20-12-27-9-8-24(20)6-7-24/h1-5,10-11,13,20,27H,6-9,12H2,(H,30,31)/t20-/m0/s1
InChIKey	InChI	1.03	FCGLYPSBPNFQRF-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2
SMILES	CACTVS	3.385	Fc1cccc(F)c1c2ccc3[nH]nc(c4cncc(O[CH]5CNCCC56CC6)n4)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4)O[C@H]5CNCCC56CC6)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(c(c1)F)c2ccc3c(c2)c(n[nH]3)c4cncc(n4)OC5CNCCC56CC6)F

223532

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