English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

RQ8

Summary

Name:	3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine
Formula:	C16 H14 Br F2 N3 O3
Formal charge:	0
Formula weight:	414.201 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-(5-bromopyridin-3-yl)-N-[5-(1,1-difluoroethyl)pyridine-3-carbonyl]-L-alanine
OpenEye OEToolkits	2.0.7	(2~{S})-2-[[5-[1,1-bis(fluoranyl)ethyl]pyridin-3-yl]carbonylamino]-3-(5-bromanylpyridin-3-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(CC(NC(=O)c2cc(cnc2)C(C)(F)F)C(=O)O)cnc1
InChI	InChI	1.06	InChI=1S/C16H14BrF2N3O3/c1-16(18,19)11-4-10(6-21-7-11)14(23)22-13(15(24)25)3-9-2-12(17)8-20-5-9/h2,4-8,13H,3H2,1H3,(H,22,23)(H,24,25)/t13-/m0/s1
InChIKey	InChI	1.06	SWEUDKUVJIPKFX-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(F)(F)c1cncc(c1)C(=O)N[C@@H](Cc2cncc(Br)c2)C(O)=O
SMILES	CACTVS	3.385	CC(F)(F)c1cncc(c1)C(=O)N[CH](Cc2cncc(Br)c2)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(c1cc(cnc1)C(=O)N[C@@H](Cc2cc(cnc2)Br)C(=O)O)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(cnc1)C(=O)NC(Cc2cc(cnc2)Br)C(=O)O)(F)F

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon