P9D
[{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate
Find entries where: P9D
is present as a standalone ligand in 2 entries
Chemical Component Summary | |
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Name | [{2-[({[(3R)-1-{8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxo-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-4H-pyrido[1,2-a]pyrimidin-2-yl}piperidin-3-yl]oxy}carbonyl)amino]ethyl}(dimethyl)ammonio]acetate |
Identifiers | 2-[2-[[(3R)-1-[8-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-oxidanylidene-3-[(E)-2-(1H-1,2,3,4-tetrazol-5-yl)ethenyl]pyrido[1,2-a]pyrimidin-2-yl]piperidin-3-yl]oxycarbonylamino]ethyl-dimethyl-azaniumyl]ethanoate |
Formula | C31 H39 N11 O6 S |
Molecular Weight | 693.776 |
Type | NON-POLYMER |
Isomeric SMILES | CC(C)(C)c1csc(n1)NC(=O)C2=CC3=NC(=C(C(=O)N3C=C2)/C=C/c4[nH]nnn4)N5CCC[C@H](C5)OC(=O)NCC[N+](C)(C)CC(=O)[O-] |
InChI | InChI=1S/C31H39N11O6S/c1-31(2,3)22-18-49-29(33-22)35-27(45)19-10-13-41-24(15-19)34-26(21(28(41)46)8-9-23-36-38-39-37-23)40-12-6-7-20(16-40)48-30(47)32-11-14-42(4,5)17-25(43)44/h8-10,13,15,18,20H,6-7,11-12,14,16-17H2,1-5H3,(H3-,32,33,35,36,37,38,39,43,44,45,47)/t20-/m1/s1 |
InChIKey | RVJNIKFVEAWLQC-HXUWFJFHSA-N |
Chemical Details | |
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Formal Charge | 0 |
Atom Count | 88 |
Chiral Atom Count | 1 |
Bond Count | 92 |
Aromatic Bond Count | 10 |
Related Resource References
Resource Name | Reference |
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PubChem | 17757337 |
ChEMBL | CHEMBL394052 |