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Summary Geometry Related PDB entries

QH9

Summary

Name:	5-[3-(6-methoxyisoquinolin-7-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-N-prop-2-ynyl-pyridine-3-carboxamide
Formula:	C27 H21 N5 O2
Formal charge:	0
Formula weight:	447.488 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[3-(6-methoxyisoquinolin-7-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]-~{N}-methyl-~{N}-prop-2-ynyl-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H21N5O2/c1-4-7-32(2)27(33)21-8-18(13-29-14-21)20-10-23-24(16-31-26(23)30-15-20)22-9-19-12-28-6-5-17(19)11-25(22)34-3/h1,5-6,8-16H,7H2,2-3H3,(H,30,31)
InChIKey	InChI	1.06	QXTMJRCMHUDTRX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc(c5)C(=O)N(C)CC#C
SMILES	CACTVS	3.385	COc1cc2ccncc2cc1c3c[nH]c4ncc(cc34)c5cncc(c5)C(=O)N(C)CC#C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CC#C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc5cnccc5cc4OC
SMILES	OpenEye OEToolkits	2.0.7	CN(CC#C)C(=O)c1cc(cnc1)c2cc3c(c[nH]c3nc2)c4cc5cnccc5cc4OC

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