HOS

Phomopsin A

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is present as a standalone ligand in 2 entries

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Chemical Component Summary
Name	Phomopsin A
Identifiers	(E)-2-[[(E)-2-[[(2S)-1-[[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-methylamino-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl]-2,5-dihydropyrrol-2-yl]carbonylamino]-3-methyl-pent-2-enoyl]amino]but-2-enedioic acid
Formula	C₃₆ H₄₅ Cl N₆ O₁₂
Molecular Weight	789.228
Type	NON-POLYMER
Isomeric SMILES	CC/C(=C(\C(=O)N/C(=C/C(=O)O)/C(=O)O)/NC(=O)[C@@H]1C=CCN1C(=O)[C@@H]2[C@@](Oc3cc(cc(c3O)Cl)[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2)C(=C)C)NC)O)(C)CC)/C
InChI	InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1
InChIKey	FAFRRYBYQKPKSY-AJSRVUJESA-N

Chemical Details
Formal Charge	0
Atom Count	100
Chiral Atom Count	6
Bond Count	102
Aromatic Bond Count	6

Related Resource References

Resource Name	Reference
PubChem	6438581
ChEMBL	CHEMBL446991

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.