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

BBM

Summary

Name:	5-BROMO-N-(2,3-DIHYDROXYPROPOXY)-3,4-DIFLUORO-2-[(2-FLUORO-4-IODOPHENYL)AMINO]BENZAMIDE
Formula:	C16 H13 Br F3 I N2 O4
Formal charge:	0
Formula weight:	561.089 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-bromo-N-{[(2S)-2,3-dihydroxypropyl]oxy}-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide
OpenEye OEToolkits	1.5.0	5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodo-phenyl)amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1c(c(cc(Br)c1F)C(=O)NOCC(O)CO)Nc2ccc(I)cc2F
SMILES_CANONICAL	CACTVS	3.341	OC[C@H](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
SMILES	CACTVS	3.341	OC[CH](O)CONC(=O)c1cc(Br)c(F)c(F)c1Nc2ccc(I)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOC[C@H](CO)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(c(cc1I)F)Nc2c(cc(c(c2F)F)Br)C(=O)NOCC(CO)O
InChI	InChI	1.03	InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1
InChIKey	InChI	1.03	XXSSGBYXSKOLAM-QMMMGPOBSA-N

223532

數據於2024-08-07公開中

PDB statistics

PDBj update info

Contact PDBj

numon