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Summary Geometry Related PDB entries

79A

Summary

Name:	3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Synonyms:	PT2385
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)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
OpenEye OEToolkits	2.0.6	3-[[(1~{S})-2,2-bis(fluoranyl)-7-methylsulfonyl-1-oxidanyl-1,3-dihydroinden-4-yl]oxy]-5-fluoranyl-benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O
InChI	InChI	1.03	InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
InChIKey	InChI	1.03	ONBSHRSJOPSEGS-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[C@@H](O)c13
SMILES	CACTVS	3.385	C[S](=O)(=O)c1ccc(Oc2cc(F)cc(c2)C#N)c3CC(F)(F)[CH](O)c13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CS(=O)(=O)c1ccc(c2c1[C@@H](C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N
SMILES	OpenEye OEToolkits	2.0.6	CS(=O)(=O)c1ccc(c2c1C(C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N

222036

PDB entries from 2024-07-03

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