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Summary Geometry Related PDB entries

1IW

Summary

Name:	2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
Formula:	C23 H19 Cl2 N5 O3
Formal charge:	0
Formula weight:	484.335 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-chloro-5-{3-chloro-4-[(2-hydroxyethyl)amino]benzamido}-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
OpenEye OEToolkits	2.0.7	3-chloranyl-~{N}-[4-chloranyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)phenyl]-4-(2-hydroxyethylamino)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCCNc1ccc(cc1Cl)C(=O)Nc1cc(c(Cl)cc1)C(=O)Nc1cc2cc[NH]c2nc1
InChI	InChI	1.03	InChI=1S/C23H19Cl2N5O3/c24-18-3-2-15(29-22(32)14-1-4-20(19(25)10-14)26-7-8-31)11-17(18)23(33)30-16-9-13-5-6-27-21(13)28-12-16/h1-6,9-12,26,31H,7-8H2,(H,27,28)(H,29,32)(H,30,33)
InChIKey	InChI	1.03	CFIGHGMQRALVCP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCNc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)c(c2)C(=O)Nc3cnc4[nH]ccc4c3
SMILES	CACTVS	3.385	OCCNc1ccc(cc1Cl)C(=O)Nc2ccc(Cl)c(c2)C(=O)Nc3cnc4[nH]ccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)Nc2ccc(c(c2)C(=O)Nc3cc4cc[nH]c4nc3)Cl)Cl)NCCO
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(=O)Nc2ccc(c(c2)C(=O)Nc3cc4cc[nH]c4nc3)Cl)Cl)NCCO

248335

PDB entries from 2026-01-28

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