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Summary Geometry Related PDB entries

BQM

Summary

Name:	3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
Formula:	C21 H18 F6 N2 O2 S
Formal charge:	0
Formula weight:	476.435 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
OpenEye OEToolkits	1.5.0	(E)-3-[4-(3-aminophenyl)sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-yl-prop-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(\C=C\c2ccc(Sc1cc(N)ccc1)c(c2C(F)(F)F)C(F)(F)F)N3CCOCC3
SMILES_CANONICAL	CACTVS	3.341	Nc1cccc(Sc2ccc(\C=C\C(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
SMILES	CACTVS	3.341	Nc1cccc(Sc2ccc(C=CC(=O)N3CCOCC3)c(c2C(F)(F)F)C(F)(F)F)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)\C=C\C(=O)N3CCOCC3)N
SMILES	OpenEye OEToolkits	1.5.0	c1cc(cc(c1)Sc2ccc(c(c2C(F)(F)F)C(F)(F)F)C=CC(=O)N3CCOCC3)N
InChI	InChI	1.03	InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
InChIKey	InChI	1.03	KLSZVPNVFKKIRD-FNORWQNLSA-N

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