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Summary Geometry Related PDB entries

72Q

Summary

Name:	3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Synonyms:	Belzutifan
Formula:	C17 H12 F3 N O4 S
Formal charge:	0
Formula weight:	383.342 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[(1S,2S,3R)-2,3-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
OpenEye OEToolkits	2.0.5	3-[[(1~{S},2~{S},3~{R})-2,3-bis(fluoranyl)-7-methylsulfonyl-1-oxidanyl-2,3-dihydro-1~{H}-inden-4-yl]oxy]-5-fluoranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cc(cc(c1)F)Oc2ccc(c3c2C(F)C(C3O)F)S(C)(=O)=O
InChI	InChI	1.03	InChI=1S/C17H12F3NO4S/c1-26(23,24)12-3-2-11(13-14(12)17(22)16(20)15(13)19)25-10-5-8(7-21)4-9(18)6-10/h2-6,15-17,22H,1H3/t15-,16-,17+/m1/s1
InChIKey	InChI	1.03	LOMMPXLFBTZENJ-ZACQAIPSSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[C@@H](F)[C@@H](F)[C@@H](O)c13
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3[CH](F)[CH](F)[CH](O)c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CS(=O)(=O)c1ccc(c2c1[C@@H]([C@@H]([C@@H]2F)F)O)Oc3cc(cc(c3)F)C#N
SMILES	OpenEye OEToolkits	2.0.5	CS(=O)(=O)c1ccc(c2c1C(C(C2F)F)O)Oc3cc(cc(c3)F)C#N

218853

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