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

7S5

Summary

Name:	2-[2-(benzylamino)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide
Formula:	C20 H17 Cl N6 O2
Formal charge:	0
Formula weight:	408.841 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[2-(benzylamino)-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-(3-chloropyridin-4-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-(3-chloranylpyridin-4-yl)-2-[4-oxidanylidene-2-[(phenylmethyl)amino]-3~{H}-pyrrolo[2,3-d]pyrimidin-7-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cnccc1NC(=O)Cn1ccc2C(=O)NC(=Nc21)NCc1ccccc1
InChI	InChI	1.03	InChI=1S/C20H17ClN6O2/c21-15-11-22-8-6-16(15)24-17(28)12-27-9-7-14-18(27)25-20(26-19(14)29)23-10-13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,22,24,28)(H2,23,25,26,29)
InChIKey	InChI	1.03	MXZBBTDICSGIKS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4
SMILES	CACTVS	3.385	Clc1cnccc1NC(=O)Cn2ccc3C(=O)NC(=Nc23)NCc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC2=Nc3c(ccn3CC(=O)Nc4ccncc4Cl)C(=O)N2

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon