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Summary Geometry Related PDB entries

L8A

Summary

Name:	1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
Formula:	C26 H26 F7 N3 O5 S
Formal charge:	0
Formula weight:	625.556 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
OpenEye OEToolkits	2.0.7	1-[4-[(3~{R})-3-(4-fluorophenyl)sulfonyl-3-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]pyrrolidin-1-yl]carbonylpiperazin-1-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(C(C(F)(F)F)(C(F)(F)F)O)ccc(c1)C3(CN(C(=O)N2CCN(C(=O)C)CC2)CC3)S(c4ccc(F)cc4)(=O)=O
InChI	InChI	1.03	InChI=1S/C26H26F7N3O5S/c1-17(37)34-12-14-35(15-13-34)22(38)36-11-10-23(16-36,42(40,41)21-8-6-20(27)7-9-21)18-2-4-19(5-3-18)24(39,25(28,29)30)26(31,32)33/h2-9,39H,10-16H2,1H3/t23-/m0/s1
InChIKey	InChI	1.03	LGFLFKROQCMBLV-QHCPKHFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
SMILES	CACTVS	3.385	CC(=O)N1CCN(CC1)C(=O)N2CC[C](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccc(cc4)F
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCN(CC1)C(=O)N2CCC(C2)(c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c4ccc(cc4)F

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