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Summary Geometry Related PDB entries

XCD

Summary

Name:	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide
Formula:	C21 H19 F3 N4 O2
Formal charge:	0
Formula weight:	416.396 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	2.0.7	3-methyl-~{N}-[(1~{R})-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1~{H}-indol-3-yl]-1~{H}-pyrrole-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc4cc(C(NC(c3c(c(c1c2c(nc1)cc(cc2)C(F)(F)F)cn3)C)=O)C)no4
InChI	InChI	1.03	InChI=1S/C21H19F3N4O2/c1-10-6-17(28-30-10)12(3)27-20(29)19-11(2)15(8-26-19)16-9-25-18-7-13(21(22,23)24)4-5-14(16)18/h4-9,12,25-26H,1-3H3,(H,27,29)/t12-/m1/s1
InChIKey	InChI	1.03	KJKYDILZECXCBA-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23)C(F)(F)F)c4cc(C)on4
SMILES	CACTVS	3.385	C[CH](NC(=O)c1[nH]cc(c1C)c2c[nH]c3cc(ccc23)C(F)(F)F)c4cc(C)on4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(no1)[C@@H](C)NC(=O)c2c(c(c[nH]2)c3c[nH]c4c3ccc(c4)C(F)(F)F)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(no1)C(C)NC(=O)c2c(c(c[nH]2)c3c[nH]c4c3ccc(c4)C(F)(F)F)C

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