S2K

(2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid

Created:	2020-11-06
Last modified:	2024-09-27

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1 entries where S2K is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	3
Bond Count	42
Aromatic Bond Count	0

2D diagram of S2K

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Chemical Component Summary
Name	(2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid
Systematic Name (OpenEye OEToolkits)	(2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid
Formula	C₁₂ H₂₁ N₃ O₇
Molecular Weight	319.311
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	N[CH](CCC[CH](NC(=O)CC[CH](N)C(O)=O)C(O)=O)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	C(CC(C(=O)O)N)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Canonical SMILES	CACTVS	3.385	N[C@@H](CCC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	InChI	1.03	InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8-/m0/s1
InChIKey	InChI	1.03	QIFGMZZTJRULMA-RNJXMRFFSA-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.