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Summary Geometry Related PDB entries

H4C

Summary

Name:	4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
Synonyms:	7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene
Formula:	C17 H16 Cl N4 S
Formal charge:	1
Formula weight:	343.854 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccccc4C2=NCc1nnc([n+]1c3sc(cc23)CC)C
InChI	InChI	1.03	InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3/p+1
InChIKey	InChI	1.03	VMZUTJCNQWMAGF-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	CCc1sc2c(c1)C(=NCc3n[nH]c(C)[n+]23)c4ccccc4Cl
SMILES	CACTVS	3.385	CCc1sc2c(c1)C(=NCc3n[nH]c(C)[n+]23)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CCc1cc2c(s1)-[n+]3c([nH]nc3CN=C2c4ccccc4Cl)C
SMILES	OpenEye OEToolkits	1.7.6	CCc1cc2c(s1)-[n+]3c([nH]nc3CN=C2c4ccccc4Cl)C

218500

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