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Summary Geometry Related PDB entries

OE4

Summary

Name:	N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
Formula:	C24 H20 N4 O3
Formal charge:	0
Formula weight:	412.441 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-3-(pyridin-3-yl)azetidine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]-3-pyridin-3-yl-azetidine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cncc(c1)C5CN(C(Nc2ccc(cc2)CN3C(c4c(C3=O)cccc4)=O)=O)C5
InChI	InChI	1.03	InChI=1S/C24H20N4O3/c29-22-20-5-1-2-6-21(20)23(30)28(22)13-16-7-9-19(10-8-16)26-24(31)27-14-18(15-27)17-4-3-11-25-12-17/h1-12,18H,13-15H2,(H,26,31)
InChIKey	InChI	1.03	BXJQNJNBPGVHBT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N4CC(C4)c5cccnc5
SMILES	CACTVS	3.385	O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N4CC(C4)c5cccnc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)N4CC(C4)c5cccnc5
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C(=O)N(C2=O)Cc3ccc(cc3)NC(=O)N4CC(C4)c5cccnc5

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