Ligand Information
| Ligand General Information | Top | |||
|---|---|---|---|---|
| Ligand ID |
L97NBJ
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| Ligand Name |
(2S,4R)-N-[(1S)-4-[4-(4-bromo-7-cyclopentyl-5-oxobenzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
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| Structure |
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Download2D MOL
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| Formula |
C53H62BrFN8O5S
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| Canonical SMILES |
CC1=C(SC=N1)C2=CC=C(C=C2)C(CCCN3CCC(CC3)C4=CC5=C(C=C4)N6C7=C(C(=CC=C7)Br)C(=O)N=C6N5C8CCCC8)NC(=O)C9CC(CN9C(=O)C(C(C)(C)C)NC(=O)C1(CC1)F)O
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| InChI |
1S/C53H62BrFN8O5S/c1-31-45(69-30-56-31)34-16-14-33(15-17-34)39(57-47(65)43-28-37(64)29-61(43)49(67)46(52(2,3)4)58-50(68)53(55)22-23-53)12-8-24-60-25-20-32(21-26-60)35-18-19-40-42(27-35)62(36-9-5-6-10-36)51-59-48(66)44-38(54)11-7-13-41(44)63(40)51/h7,11,13-19,27,30,32,36-37,39,43,46,64H,5-6,8-10,12,20-26,28-29H2,1-4H3,(H,57,65)(H,58,68)/t37-,39+,43+,46-/m1/s1
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| InChIKey |
DUPGTSRNDUFWBT-BYIGUQMMSA-N
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| PubChem Compound ID | ||||
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