A1A2H

N-cyclopropyl-5-{[(1-phenyl-1H-tetrazol-5-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine

Created:	2024-08-16
Last modified:	2025-06-11

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1 entries where A1A2H is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	16

2D diagram of A1A2H

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Chemical Component Summary
Name	N-cyclopropyl-5-{[(1-phenyl-1H-tetrazol-5-yl)methyl]sulfanyl}-1,3,4-thiadiazol-2-amine
Systematic Name (OpenEye OEToolkits)	~{N}-cyclopropyl-5-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
Formula	C₁₃ H₁₃ N₇ S₂
Molecular Weight	331.419
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Sc1nnc(NC2CC2)s1)c1nnnn1c1ccccc1
SMILES	CACTVS	3.385	C1CC1Nc2sc(SCc3nnnn3c4ccccc4)nn2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)n2c(nnn2)CSc3nnc(s3)NC4CC4
Canonical SMILES	CACTVS	3.385	C1CC1Nc2sc(SCc3nnnn3c4ccccc4)nn2
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)n2c(nnn2)CSc3nnc(s3)NC4CC4
InChI	InChI	1.06	InChI=1S/C13H13N7S2/c1-2-4-10(5-3-1)20-11(15-18-19-20)8-21-13-17-16-12(22-13)14-9-6-7-9/h1-5,9H,6-8H2,(H,14,16)
InChIKey	InChI	1.06	USQKDPBQGLRUOO-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.