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Summary Geometry Related PDB entries

R74

Summary

Name:	N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide
Formula:	C18 H19 N3 O4 S
Formal charge:	0
Formula weight:	373.426 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-[2-(1,3-benzodioxol-5-yl)ethanoylamino]-~{N}-(pyridin-4-ylmethyl)-3-sulfanyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(C(CS)NC(Cc2ccc1OCOc1c2)=O)NCc3ccncc3
InChI	InChI	1.03	InChI=1S/C18H19N3O4S/c22-17(8-13-1-2-15-16(7-13)25-11-24-15)21-14(10-26)18(23)20-9-12-3-5-19-6-4-12/h1-7,14,26H,8-11H2,(H,20,23)(H,21,22)/t14-/m0/s1
InChIKey	InChI	1.03	PDIUERQHFJXFMT-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	SC[C@H](NC(=O)Cc1ccc2OCOc2c1)C(=O)NCc3ccncc3
SMILES	CACTVS	3.385	SC[CH](NC(=O)Cc1ccc2OCOc2c1)C(=O)NCc3ccncc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1CC(=O)N[C@@H](CS)C(=O)NCc3ccncc3)OCO2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1CC(=O)NC(CS)C(=O)NCc3ccncc3)OCO2

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