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Summary Geometry Related PDB entries

8O8

Summary

Name:	~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide
Formula:	C22 H23 N3 O
Formal charge:	0
Formula weight:	345.438 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	~{N}-(isoquinolin-5-ylmethyl)-~{N}-methyl-2-[(3~{R})-pyrrolidin-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H23N3O/c1-25(15-18-6-4-5-16-13-24-12-10-19(16)18)22(26)21-8-3-2-7-20(21)17-9-11-23-14-17/h2-8,10,12-13,17,23H,9,11,14-15H2,1H3/t17-/m0/s1
InChIKey	InChI	1.03	PLZFYNSGOVXYDD-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1cccc2cnccc12)C(=O)c3ccccc3[C@H]4CCNC4
SMILES	CACTVS	3.385	CN(Cc1cccc2cnccc12)C(=O)c3ccccc3[CH]4CCNC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(Cc1cccc2c1ccnc2)C(=O)c3ccccc3[C@H]4CCNC4
SMILES	OpenEye OEToolkits	2.0.6	CN(Cc1cccc2c1ccnc2)C(=O)c3ccccc3C4CCNC4

222415

数据于2024-07-10公开中

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