A1AHA

TMC-95B

Created:	2024-03-06
Last modified:	2025-03-19

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1 entries where A1AHA is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	89
Chiral Atom Count	6
Bond Count	92
Aromatic Bond Count	12

2D diagram of A1AHA

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Chemical Component Summary
Name	TMC-95B
Formula	C₃₃ H₄₀ N₆ O₁₀
Molecular Weight	680.705
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCCNC(=O)[CH]1NC(=O)[CH](CC(N)=O)NC(=O)[CH](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C]4(O)[CH]1O)NC(=O)C(=O)[CH](C)CC
SMILES	OpenEye OEToolkits	2.0.7	CCCNC(=O)C1C(C2(c3cccc(c3NC2=O)-c4cc(ccc4O)CC(C(=O)NC(C(=O)N1)CC(=O)N)NC(=O)C(=O)C(C)CC)O)O
Canonical SMILES	CACTVS	3.385	CCCNC(=O)[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)c(c2)c3cccc4c3NC(=O)[C@@]4(O)[C@H]1O)NC(=O)C(=O)[C@@H](C)CC
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCCNC(=O)[C@H]1[C@@H]([C@]2(c3cccc(c3NC2=O)-c4cc(ccc4O)C[C@@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)NC(=O)C(=O)[C@@H](C)CC)O)O
InChI	InChI	1.06	InChI=1S/C33H40N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h6-10,12,15,20-21,25,27,40,43,49H,4-5,11,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/t15-,20-,21+,25+,27-,33-/m0/s1
InChIKey	InChI	1.06	ZFRUGHBQNDDFAE-MWLBPRBSSA-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.