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Summary Geometry Related PDB entries

O96

Summary

Name:	N-[(1S)-3-amino-1-ethyl-2,3-dioxopropyl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
Formula:	C19 H17 Cl F3 N3 O4
Formal charge:	0
Formula weight:	443.804 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(3S)-1-amino-1,2-dioxopentan-3-yl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide
OpenEye OEToolkits	1.7.0	N-[(3S)-1-azanyl-1,2-dioxo-pentan-3-yl]-2-chloro-4-(pyridin-2-ylmethoxy)-3-(trifluoromethyl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)C(=O)C(NC(=O)c2ccc(OCc1ncccc1)c(c2Cl)C(F)(F)F)CC
SMILES_CANONICAL	CACTVS	3.370	CC[C@H](NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
SMILES	CACTVS	3.370	CC[CH](NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC[C@@H](C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2
SMILES	OpenEye OEToolkits	1.7.0	CCC(C(=O)C(=O)N)NC(=O)c1ccc(c(c1Cl)C(F)(F)F)OCc2ccccn2
InChI	InChI	1.03	InChI=1S/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)/t12-/m0/s1
InChIKey	InChI	1.03	VMSZYKRQEOLBRN-LBPRGKRZSA-N

248636

PDB entries from 2026-02-04

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