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Summary Geometry Related PDB entries

YNQ

Summary

Name:	(2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide
Formula:	C21 H16 F3 N7 O2
Formal charge:	0
Formula weight:	455.393 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide
OpenEye OEToolkits	2.0.7	2-[3-[[3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]carbonyl]phenyl]-1~{H}-benzimidazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	NC(=O)c1cccc2[NH]c(nc12)c1cccc(c1)C(=O)N1Cc2nnc(n2CC1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C21H16F3N7O2/c22-21(23,24)20-29-28-15-10-30(7-8-31(15)20)19(33)12-4-1-3-11(9-12)18-26-14-6-2-5-13(17(25)32)16(14)27-18/h1-6,9H,7-8,10H2,(H2,25,32)(H,26,27)
InChIKey	InChI	1.06	YRWQGHRMQBPXQI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cccc2[nH]c(nc12)c3cccc(c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F
SMILES	CACTVS	3.385	NC(=O)c1cccc2[nH]c(nc12)c3cccc(c3)C(=O)N4CCn5c(C4)nnc5C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c4[nH]c5cccc(c5n4)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)C(=O)N2CCn3c(nnc3C(F)(F)F)C2)c4[nH]c5cccc(c5n4)C(=O)N

227344

數據於2024-11-13公開中

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