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Summary Geometry Related PDB entries

D3C

Summary

Name:	N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
Formula:	C19 H20 F6 N4 O
Formal charge:	0
Formula weight:	434.379 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
OpenEye OEToolkits	1.7.6	N-[(3R)-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butyl]-6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cc(c(F)cc1F)CC(N)CCNC(=O)N3Cc2ccc(n2CC3)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C19H20F6N4O/c20-14-9-16(22)15(21)8-11(14)7-12(26)3-4-27-18(30)28-5-6-29-13(10-28)1-2-17(29)19(23,24)25/h1-2,8-9,12H,3-7,10,26H2,(H,27,30)/t12-/m0/s1
InChIKey	InChI	1.03	LULDEXNDCODGTE-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.370	N[C@@H](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F
SMILES	CACTVS	3.370	N[CH](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc(n2c1CN(CC2)C(=O)NCC[C@@H](Cc3cc(c(cc3F)F)F)N)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1cc(n2c1CN(CC2)C(=O)NCCC(Cc3cc(c(cc3F)F)F)N)C(F)(F)F

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数据于2024-07-17公开中

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