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Summary Geometry Related PDB entries

DY1

Summary

Name:	[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
Formula:	C24 H23 F4 N O4 S
Formal charge:	0
Formula weight:	497.502 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[(1S)-6-fluoro-8-(methylsulfonyl)-9-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetic acid
OpenEye OEToolkits	2.0.6	2-[(1~{S})-6-fluoranyl-8-methylsulfonyl-9-[(1~{R})-1-[4-(trifluoromethyl)phenyl]ethyl]-1,2,3,4-tetrahydrocarbazol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4c(S(C)(=O)=O)c2c(c1c(C(CC(O)=O)CCC1)n2C(C)c3ccc(cc3)C(F)(F)F)cc4F
InChI	InChI	1.03	InChI=1S/C24H23F4NO4S/c1-13(14-6-8-16(9-7-14)24(26,27)28)29-22-15(10-21(30)31)4-3-5-18(22)19-11-17(25)12-20(23(19)29)34(2,32)33/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,30,31)/t13-,15+/m1/s1
InChIKey	InChI	1.03	KSSMIJUMUAANAX-HIFRSBDPSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](n1c2[C@@H](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O)c4ccc(cc4)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](n1c2[CH](CCCc2c3cc(F)cc(c13)[S](C)(=O)=O)CC(O)=O)c4ccc(cc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C[C@H](c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2[C@@H](CCC4)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.6	CC(c1ccc(cc1)C(F)(F)F)n2c3c(cc(cc3S(=O)(=O)C)F)c4c2C(CCC4)CC(=O)O

219515

PDB entries from 2024-05-08

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