A1AW9

N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2S)-1-hydroxybutan-2-yl]thiourea

Created:	2024-07-10
Last modified:	2025-03-26

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1 entries where A1AW9 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	38
Chiral Atom Count	4
Bond Count	39
Aromatic Bond Count	0

2D diagram of A1AW9

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Chemical Component Summary
Name	N-[(1R,2S,4R)-bicyclo[2.2.1]heptan-2-yl]-N'-[(2S)-1-hydroxybutan-2-yl]thiourea
Systematic Name (OpenEye OEToolkits)	1-[(1~{S},2~{R},4~{R})-2-bicyclo[2.2.1]heptanyl]-3-[(2~{R})-1-oxidanylbutan-2-yl]thiourea
Formula	C₁₂ H₂₂ N₂ O S
Molecular Weight	242.381
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(CO)NC(=S)NC1CC2CCC1C2
SMILES	CACTVS	3.385	CC[CH](CO)NC(=S)N[CH]1C[CH]2CC[CH]1C2
SMILES	OpenEye OEToolkits	2.0.7	CCC(CO)NC(=S)NC1CC2CCC1C2
Canonical SMILES	CACTVS	3.385	CC[C@H](CO)NC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC[C@H](CO)NC(=S)N[C@@H]1C[C@@H]2CC[C@H]1C2
InChI	InChI	1.06	InChI=1S/C12H22N2OS/c1-2-10(7-15)13-12(16)14-11-6-8-3-4-9(11)5-8/h8-11,15H,2-7H2,1H3,(H2,13,14,16)/t8-,9-,10?,11+/m1/s1
InChIKey	InChI	1.06	YQMXYJDDIUYATG-RRXGQLPOSA-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.