A1AWW

L-gamma-glutamyl-S-[(8R,9S)-1-carboxy-9-nitroheptadecan-8-yl]-L-cysteinylglycine

Created:	2024-07-08
Last modified:	2025-03-12

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1 entries where A1AWW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	93
Chiral Atom Count	4
Bond Count	92
Aromatic Bond Count	0

2D diagram of A1AWW

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Chemical Component Summary
Name	L-gamma-glutamyl-S-[(8R,9S)-1-carboxy-9-nitroheptadecan-8-yl]-L-cysteinylglycine
Systematic Name (OpenEye OEToolkits)	(9~{R},10~{S})-9-[(2~{R})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-10-nitro-octadecanoic acid
Formula	C₂₈ H₅₀ N₄ O₁₀ S
Molecular Weight	634.782
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(CSC(CCCCCCCC(=O)O)C(CCCCCCCC)[N+]([O-])=O)C(=O)NCC(=O)O)CCC(N)C(=O)O
SMILES	CACTVS	3.385	CCCCCCCC[CH]([CH](CCCCCCCC(O)=O)SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)[N+]([O-])=O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCCC(C(CCCCCCCC(=O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	CCCCCCCC[C@@H]([C@@H](CCCCCCCC(O)=O)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI	InChI	1.06	InChI=1S/C28H50N4O10S/c1-2-3-4-5-7-10-13-22(32(41)42)23(14-11-8-6-9-12-15-25(34)35)43-19-21(27(38)30-18-26(36)37)31-24(33)17-16-20(29)28(39)40/h20-23H,2-19,29H2,1H3,(H,30,38)(H,31,33)(H,34,35)(H,36,37)(H,39,40)/t20-,21-,22-,23+/m0/s1
InChIKey	InChI	1.06	LLKWVZVREBBXRU-CWBXHPNXSA-N

Related Resource References

Resource Name	Reference
PubChem	172868976

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.