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Summary Geometry Related PDB entries

05B

Summary

Name:	2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
Formula:	C22 H21 N5 O3
Formal charge:	0
Formula weight:	403.434 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2'-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-5',6'-dihydrospiro[piperidine-4,7'-pyrrolo[3,2-c]pyridin]-4'(1'H)-one
OpenEye OEToolkits	1.7.0	2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]spiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3c1cc(nc1C2(CCNCC2)CN3)c4nc(ncc4)c5ccc6OCOc6c5
SMILES_CANONICAL	CACTVS	3.370	O=C1NCC2(CCNCC2)c3[nH]c(cc13)c4ccnc(n4)c5ccc6OCOc6c5
SMILES	CACTVS	3.370	O=C1NCC2(CCNCC2)c3[nH]c(cc13)c4ccnc(n4)c5ccc6OCOc6c5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc2c(cc1c3nccc(n3)c4cc5c([nH]4)C6(CCNCC6)CNC5=O)OCO2
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c(cc1c3nccc(n3)c4cc5c([nH]4)C6(CCNCC6)CNC5=O)OCO2
InChI	InChI	1.03	InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
InChIKey	InChI	1.03	QSDGMDKMSSYMKU-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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