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

IJM

Summary

Name:	(6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
Formula:	C14 H8 F3 N5 O4
Formal charge:	0
Formula weight:	367.24 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6M)-3-hydroxy-4-oxo-6-[(4M)-4-(1H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-2-carboxylic acid
OpenEye OEToolkits	2.0.7	3-oxidanyl-4-oxidanylidene-6-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]-1~{H}-pyridine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C=1NC(=CC(=O)C=1O)c1ccc(cc1C(F)(F)F)c1nnn[NH]1
InChI	InChI	1.06	InChI=1S/C14H8F3N5O4/c15-14(16,17)7-3-5(12-19-21-22-20-12)1-2-6(7)8-4-9(23)11(24)10(18-8)13(25)26/h1-4,24H,(H,18,23)(H,25,26)(H,19,20,21,22)
InChIKey	InChI	1.06	CTOQHZRTEVUPLN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1=C(O)C(=O)C=C(N1)c2ccc(cc2C(F)(F)F)c3[nH]nnn3
SMILES	CACTVS	3.385	OC(=O)C1=C(O)C(=O)C=C(N1)c2ccc(cc2C(F)(F)F)c3[nH]nnn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2[nH]nnn2)C(F)(F)F)C3=CC(=O)C(=C(N3)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1c2[nH]nnn2)C(F)(F)F)C3=CC(=O)C(=C(N3)C(=O)O)O

220472

PDB entries from 2024-05-29

PDB statistics

PDBj update info

Contact PDBj

numon