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Summary Geometry Related PDB entries

932

Summary

Name:	N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
Formula:	C18 H17 N5 O2 S
Formal charge:	0
Formula weight:	367.425 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
OpenEye OEToolkits	1.7.0	N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2N(c1ccccc1CC2)CC(=O)Nc4scc(c4c3ncnn3)C
SMILES_CANONICAL	CACTVS	3.370	Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4
SMILES	CACTVS	3.370	Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O
SMILES	OpenEye OEToolkits	1.7.0	Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O
InChI	InChI	1.03	InChI=1S/C18H17N5O2S/c1-11-9-26-18(16(11)17-19-10-20-22-17)21-14(24)8-23-13-5-3-2-4-12(13)6-7-15(23)25/h2-5,9-10H,6-8H2,1H3,(H,21,24)(H,19,20,22)
InChIKey	InChI	1.03	HJUDFJRTVGXBRF-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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