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

AQX

Summary

Name:	N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
Formula:	C19 H13 Br F N5 O2 S
Formal charge:	0
Formula weight:	474.306 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-bromophenyl)-2-{[1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetamide
OpenEye OEToolkits	2.0.7	~{N}-(4-bromophenyl)-2-[[1-(4-fluorophenyl)-4-oxidanylidene-5~{H}-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1ccc(cc1)NC(=O)CSC1=Nc2c(cnn2c2ccc(F)cc2)C(=O)N1
InChI	InChI	1.03	InChI=1S/C19H13BrFN5O2S/c20-11-1-5-13(6-2-11)23-16(27)10-29-19-24-17-15(18(28)25-19)9-22-26(17)14-7-3-12(21)4-8-14/h1-9H,10H2,(H,23,27)(H,24,25,28)
InChIKey	InChI	1.03	VCFXXKDAPCCCGQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)n2ncc3C(=O)NC(=Nc23)SCC(=O)Nc4ccc(Br)cc4
SMILES	CACTVS	3.385	Fc1ccc(cc1)n2ncc3C(=O)NC(=Nc23)SCC(=O)Nc4ccc(Br)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F)C(=O)N2)Br
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(=O)CSC2=Nc3c(cnn3c4ccc(cc4)F)C(=O)N2)Br

223532

PDB entries from 2024-08-07

PDB statistics

PDBj update info

Contact PDBj

numon