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Summary Geometry Related PDB entries

A49

Summary

Name:	N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
Formula:	C23 H30 F3 N3 O3
Formal charge:	0
Formula weight:	453.498 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
OpenEye OEToolkits	1.5.0	N-[1-[(1-aminocarbonylcyclopropyl)methyl]piperidin-4-yl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxy-propan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)C(O)(c1ccc(cc1)C(=O)N(C3CCN(CC2(C(=O)N)CC2)CC3)C4CC4)C
SMILES_CANONICAL	CACTVS	3.341	C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)=O)C(F)(F)F
SMILES	CACTVS	3.341	C[C](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)=O)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@](c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O
SMILES	OpenEye OEToolkits	1.5.0	CC(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(=O)N)(C(F)(F)F)O
InChI	InChI	1.03	InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1
InChIKey	InChI	1.03	FAVXIEFZKPJZRT-NRFANRHFSA-N

219869

PDB entries from 2024-05-15

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