SEQ2FUN

BioLiP

PDB CCD ID: A1IYB
Number of entries in BioLiP: 8
Chemical formula: C60 H77 Br N9 O8 S
InChI: InChI=1S/C60H76BrN9O8S/c1-36-52(79-35-62-36)39-18-16-38(17-19-39)45(63-54(72)49-29-41(71)32-68(49)56(74)53(59(2,3)4)64-57(75)60(22-23-60)66(5)6)34-76-28-26-67-24-20-37(21-25-67)43-30-47-48(31-50(43)78-33-42-13-10-27-77-42)70-46-15-9-14-44(61)51(46)55(73)65-58(70)69(47)40-11-7-8-12-40/h9,14-19,30-31,35,37,40-42,45,49,53,71H,7-8,10-13,20-29,32-34H2,1-6H3,(H2,63,64,72,75)/p+1/t41-,42+,45+,49+,53-/m1/s1
InChIKey: JTSQNEGVKPBGFT-DJYVOOHTSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)C(COCCN3CCC(CC3)c4cc5c(cc4OCC6CCCO6)n-7c([n+]5C8CCCC8)NC(=O)c9c7cccc9Br)NC(=O)C1CC(CN1C(=O)C(C(C)(C)C)NC(=O)C1(CC1)N(C)C)O
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)[C@H](COCCN3CCC(CC3)c4cc5c(cc4OC[C@@H]6CCCO6)n-7c([n+]5C8CCCC8)NC(=O)c9c7cccc9Br)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)(C)C)NC(=O)C1(CC1)N(C)C)O
CACTVS 3.385CN(C)C1(CC1)C(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)N[CH](COCCN3CCC(CC3)c4cc5c(cc4OC[CH]6CCCO6)n7c(NC(=O)c8c(Br)cccc78)[n+]5C9CCCC9)c%10ccc(cc%10)c%11scnc%11C)C(C)(C)C
CACTVS 3.385CN(C)C1(CC1)C(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](COCCN3CCC(CC3)c4cc5c(cc4OC[C@@H]6CCCO6)n7c(NC(=O)c8c(Br)cccc78)[n+]5C9CCCC9)c%10ccc(cc%10)c%11scnc%11C)C(C)(C)C
Name:(2~{S},4~{R})-~{N}-[(1~{R})-2-[2-[4-[4-bromanyl-7-cyclopentyl-5-oxidanylidene-10-[[(2~{S})-oxolan-2-yl]methoxy]-6~{H}-benzimidazolo[1,2-a]quinazolin-9-yl]piperidin-1-yl]ethoxy]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).