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Summary Geometry Related PDB entries

W61

Summary

Name:	1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone
Formula:	C22 H26 F3 N5 O S
Formal charge:	0
Formula weight:	465.535 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1,3-thiazolidin-3-yl[(2S,4S)-4-{4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl}pyrrolidin-2-yl]methanone
OpenEye OEToolkits	1.7.2	1,3-thiazolidin-3-yl-[(2S,4S)-4-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazin-1-yl]pyrrolidin-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCSC1)C5NCC(N4CCN(c2c3ccccc3nc(c2)C(F)(F)F)CC4)C5
InChI	InChI	1.03	InChI=1S/C22H26F3N5OS/c23-22(24,25)20-12-19(16-3-1-2-4-17(16)27-20)29-7-5-28(6-8-29)15-11-18(26-13-15)21(31)30-9-10-32-14-30/h1-4,12,15,18,26H,5-11,13-14H2/t15-,18-/m0/s1
InChIKey	InChI	1.03	JWKZKADFQDTDIU-YJBOKZPZSA-N
SMILES_CANONICAL	CACTVS	3.370	FC(F)(F)c1cc(N2CCN(CC2)[C@@H]3CN[C@@H](C3)C(=O)N4CCSC4)c5ccccc5n1
SMILES	CACTVS	3.370	FC(F)(F)c1cc(N2CCN(CC2)[CH]3CN[CH](C3)C(=O)N4CCSC4)c5ccccc5n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)[C@H]4C[C@H](NC4)C(=O)N5CCSC5
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCN(CC3)C4CC(NC4)C(=O)N5CCSC5

219140

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