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Summary Geometry Related PDB entries

HPJ

Summary

Name:	1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one
Formula:	C22 H21 N3 O3
Formal charge:	0
Formula weight:	375.42 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-hydroxy-6-[1-(3-methoxypropyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-4-phenylpyridin-2(1H)-one
OpenEye OEToolkits	1.7.6	6-[1-(3-methoxypropyl)pyrrolo[2,3-b]pyridin-5-yl]-1-oxidanyl-4-phenyl-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4C=C(c1ccccc1)C=C(c2cc3ccn(c3nc2)CCCOC)N4O
InChI	InChI	1.03	InChI=1S/C22H21N3O3/c1-28-11-5-9-24-10-8-17-12-19(15-23-22(17)24)20-13-18(14-21(26)25(20)27)16-6-3-2-4-7-16/h2-4,6-8,10,12-15,27H,5,9,11H2,1H3
InChIKey	InChI	1.03	MIWLVFZOCHMICD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COCCCn1ccc2cc(cnc12)C3=CC(=CC(=O)N3O)c4ccccc4
SMILES	CACTVS	3.370	COCCCn1ccc2cc(cnc12)C3=CC(=CC(=O)N3O)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COCCCn1ccc2c1ncc(c2)C3=CC(=CC(=O)N3O)c4ccccc4
SMILES	OpenEye OEToolkits	1.7.6	COCCCn1ccc2c1ncc(c2)C3=CC(=CC(=O)N3O)c4ccccc4

223532

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