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Summary Geometry Related PDB entries

477

Summary

Name:	3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
Formula:	C19 H19 F2 N3 O S
Formal charge:	0
Formula weight:	375.435 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
OpenEye OEToolkits	1.7.6	3-[2-[5-[bis(fluoranyl)methyl]-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3
InChI	InChI	1.03	InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
InChIKey	InChI	1.03	CQZZZUNOWZUNNG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F
SMILES	CACTVS	3.370	CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)C(F)F)n[nH]3)O
SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)C(F)F)n[nH]3)O

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