3Y2

2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide

Created:	2014-12-09
Last modified:	2024-09-27

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	6

2D diagram of 3Y2

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Chemical Component Summary
Name	2-amino-4-chloro-N-(1-{[(2E)-2-iminoethyl]carbamoyl}cyclohexyl)benzamide
Systematic Name (OpenEye OEToolkits)	2-azanyl-N-[1-(2-azanylideneethylcarbamoyl)cyclohexyl]-4-chloranyl-benzamide
Formula	C₁₆ H₂₁ Cl N₄ O₂
Molecular Weight	336.817
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC1(C(=O)NCC=[N@H])CCCCC1)c2ccc(Cl)cc2N
SMILES	CACTVS	3.385	Nc1cc(Cl)ccc1C(=O)NC2(CCCCC2)C(=O)NCC=N
SMILES	OpenEye OEToolkits	1.9.2	c1cc(c(cc1Cl)N)C(=O)NC2(CCCCC2)C(=O)NCC=N
Canonical SMILES	CACTVS	3.385	Nc1cc(Cl)ccc1C(=O)NC2(CCCCC2)C(=O)NCC=N
Canonical SMILES	OpenEye OEToolkits	1.9.2	[H]/N=C/CNC(=O)C1(CCCCC1)NC(=O)c2ccc(cc2N)Cl
InChI	InChI	1.03	InChI=1S/C16H21ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,8,10,18H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)/b18-8+
InChIKey	InChI	1.03	PCXBCOKRJKMVFF-QGMBQPNBSA-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.