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Summary Geometry Related PDB entries

LRL

Summary

Name:	~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide
Formula:	C25 H24 N4 O2 S
Formal charge:	0
Formula weight:	444.549 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-[[(2~{S},5~{R})-5-(4-pyridin-3-ylphenyl)pyrrolidin-2-yl]methyl]isoquinoline-5-sulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H24N4O2S/c30-32(31,25-5-1-3-21-16-27-14-12-23(21)25)28-17-22-10-11-24(29-22)19-8-6-18(7-9-19)20-4-2-13-26-15-20/h1-9,12-16,22,24,28-29H,10-11,17H2/t22-,24+/m0/s1
InChIKey	InChI	1.06	WDMXDRLBFHUECN-LADGPHEKSA-N
SMILES_CANONICAL	CACTVS	3.385	O=[S](=O)(NC[C@@H]1CC[C@@H](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
SMILES	CACTVS	3.385	O=[S](=O)(NC[CH]1CC[CH](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3CC[C@@H](N3)c4ccc(cc4)c5cccnc5
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cnccc2c(c1)S(=O)(=O)NCC3CCC(N3)c4ccc(cc4)c5cccnc5

221716

PDB entries from 2024-06-26

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