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Summary Geometry Related PDB entries

34I

Summary

Name:	N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
Formula:	C18 H14 N6 O2 S
Formal charge:	0
Formula weight:	378.408 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
OpenEye OEToolkits	1.7.2	N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxidanylidene-3,4-dihydroquinolin-1-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O
SMILES_CANONICAL	CACTVS	3.370	O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4
SMILES	CACTVS	3.370	O=C(CN1C(=O)CCc2ccccc12)Nc3scc(C#N)c3c4[nH]ncn4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4
SMILES	OpenEye OEToolkits	1.7.2	c1ccc2c(c1)CCC(=O)N2CC(=O)Nc3c(c(cs3)C#N)c4[nH]ncn4
InChI	InChI	1.03	InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)
InChIKey	InChI	1.03	WNRCGOJLZOLSJN-UHFFFAOYSA-N

222415

PDB entries from 2024-07-10

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