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Summary Geometry Related PDB entries

0G1

Summary

Name:	3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
Formula:	C25 H25 N3 O2 S
Formal charge:	0
Formula weight:	431.55 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol
OpenEye OEToolkits	1.7.6	3-[3-(4-methoxyphenyl)-2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-6-yl]pentan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n5c(c3c(c1ccc(OC)cc1)c2ccc(cc2n3)C(O)(CC)CC)c4sccc4n5
InChI	InChI	1.03	InChI=1S/C25H25N3O2S/c1-4-25(29,5-2)16-8-11-18-20(14-16)26-22(23-24-19(27-28-23)12-13-31-24)21(18)15-6-9-17(30-3)10-7-15/h6-14,26,29H,4-5H2,1-3H3,(H,27,28)
InChIKey	InChI	1.03	LXMWGYNOGUKODT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCC(O)(CC)c1ccc2c([nH]c(c3n[nH]c4ccsc34)c2c5ccc(OC)cc5)c1
SMILES	CACTVS	3.370	CCC(O)(CC)c1ccc2c([nH]c(c3n[nH]c4ccsc34)c2c5ccc(OC)cc5)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC(CC)(c1ccc2c(c1)[nH]c(c2c3ccc(cc3)OC)c4c5c(ccs5)[nH]n4)O
SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)(c1ccc2c(c1)[nH]c(c2c3ccc(cc3)OC)c4c5c(ccs5)[nH]n4)O

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