Y74

2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid

Created:	2023-11-23
Last modified:	2024-05-22

Find Related PDB Entry
1 entries where Y74 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	86
Chiral Atom Count	6
Bond Count	89
Aromatic Bond Count	12

2D diagram of Y74

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid
Systematic Name (OpenEye OEToolkits)	2-[(3~{S},10~{R},13~{E},16~{S})-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-2,5,9,12-tetrakis(oxidanylidene)-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-en-3-yl]ethanoic acid
Formula	C₃₄ H₃₉ Cl N₂ O₁₀
Molecular Weight	671.134
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C1CC=CC(=O)NC(C(=O)NCC(C(=O)OC(C(=O)O1)CC(=O)O)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3)c4ccccc4
Canonical SMILES	CACTVS	3.385	COc1ccc(C[C@@H]2NC(=O)\C=C/C[C@@H](OC(=O)[C@H](CC(O)=O)OC(=O)C(C)(C)CNC2=O)[C@@H](C)[C@H]3O[C@H]3c4ccccc4)cc1Cl
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCC(C(=O)O[C@H](C(=O)O1)CC(=O)O)(C)C)Cc2ccc(c(c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc4
InChI	InChI	1.06	InChI=1S/C34H39ClN2O10/c1-19(29-30(47-29)21-9-6-5-7-10-21)24-11-8-12-27(38)37-23(16-20-13-14-25(44-4)22(35)15-20)31(41)36-18-34(2,3)33(43)46-26(17-28(39)40)32(42)45-24/h5-10,12-15,19,23-24,26,29-30H,11,16-18H2,1-4H3,(H,36,41)(H,37,38)(H,39,40)/t19-,23+,24?,26+,29-,30?/m1/s1
InChIKey	InChI	1.06	GBIUNMWXQNMKGV-AUNCAALYSA-N

Related Resource References

Resource Name	Reference
PubChem	49817494

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.