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Summary Geometry Related PDB entries

ZWA

Summary

Name:	N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
Formula:	C29 H27 F6 N3 O2
Formal charge:	0
Formula weight:	563.534 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(1~{S})-2-(dimethylamino)-2-oxidanylidene-1-[3-[3-[2,2,2-tris(fluoranyl)ethyl]azetidin-1-yl]phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1ccc(cc1)c1ccccc1C(=O)NC(c1cccc(c1)N1CC(C1)CC(F)(F)F)C(=O)N(C)C
InChI	InChI	1.06	InChI=1S/C29H27F6N3O2/c1-37(2)27(40)25(20-6-5-7-22(14-20)38-16-18(17-38)15-28(30,31)32)36-26(39)24-9-4-3-8-23(24)19-10-12-21(13-11-19)29(33,34)35/h3-14,18,25H,15-17H2,1-2H3,(H,36,39)/t25-/m0/s1
InChIKey	InChI	1.06	DGNFHHFZLNEVEL-VWLOTQADSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C(=O)[C@@H](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)N4CC(C4)CC(F)(F)F
SMILES	CACTVS	3.385	CN(C)C(=O)[CH](NC(=O)c1ccccc1c2ccc(cc2)C(F)(F)F)c3cccc(c3)N4CC(C4)CC(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)C(=O)[C@H](c1cccc(c1)N2CC(C2)CC(F)(F)F)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CN(C)C(=O)C(c1cccc(c1)N2CC(C2)CC(F)(F)F)NC(=O)c3ccccc3c4ccc(cc4)C(F)(F)F

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