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Summary Geometry Related PDB entries

G9Y

Summary

Name:	6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
Formula:	C22 H23 N3 O3
Formal charge:	0
Formula weight:	377.436 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one
OpenEye OEToolkits	2.0.6	6-but-3-enyl-4-(3-morpholin-4-ylcarbonylphenyl)-1~{H}-pyrrolo[2,3-c]pyridin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(N1C(c4c(C(=C1)c2cc(ccc2)C(=O)N3CCOCC3)ccn4)=O)C/C=C
InChI	InChI	1.03	InChI=1S/C22H23N3O3/c1-2-3-9-25-15-19(18-7-8-23-20(18)22(25)27)16-5-4-6-17(14-16)21(26)24-10-12-28-13-11-24/h2,4-8,14-15,23H,1,3,9-13H2
InChIKey	InChI	1.03	SMABWKWHQKFGDR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C=CCCN1C=C(c2cccc(c2)C(=O)N3CCOCC3)c4cc[nH]c4C1=O
SMILES	CACTVS	3.385	C=CCCN1C=C(c2cccc(c2)C(=O)N3CCOCC3)c4cc[nH]c4C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C=CCCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.6	C=CCCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N4CCOCC4

249697

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