SEQ2FUN

BioLiP

PDB CCD ID: A1JQT
Number of entries in BioLiP: 2
Chemical formula: C67 H103 N5 O14 S
InChI: InChI=1S/C67H103N5O14S/c1-12-66(8,9)84-37-50-56(78)57(79)58(80)64(85-50)86-59-54-47(31-51(74)67(54,10)32-48-44(36-83-11)28-29-46(48)40(3)55(59)77)39(2)33-68-52(75)22-20-18-16-14-13-15-17-19-21-23-53(76)71-61(65(5,6)7)63(82)72-35-45(73)30-49(72)62(81)69-34-42-24-26-43(27-25-42)60-41(4)70-38-87-60/h12,24-27,32,38-40,44-46,49-51,55-59,61,64,73-74,77-80H,1,13-23,28-31,33-37H2,2-11H3,(H,68,75)(H,69,81)(H,71,76)/b48-32-/t39-,40-,44-,45-,46+,49+,50-,51+,55-,56-,57+,58-,59-,61-,64-,67+/m1/s1
InChIKey: HOVSLWLDSKIRRP-RCFYOAIOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COC[C@H]\1CC[C@H]2[C@@H](C)[C@@H](O)[C@H](O[C@H]3O[C@H](COC(C)(C)C=C)[C@@H](O)[C@H](O)[C@H]3O)C4=C(C[C@H](O)[C@]4(C)/C=C\12)[C@H](C)CNC(=O)CCCCCCCCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCCCCCCCC(=O)NCC(C)C4=C5C(C(C(C6CCC(C6=CC5(C(C4)O)C)COC)C)O)OC7C(C(C(C(O7)COC(C)(C)C=C)O)O)O)O
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCCCCCCCC(=O)NC[C@@H](C)C4=C5[C@H]([C@@H]([C@@H]([C@@H]\6CC[C@@H](/C6=C/[C@]5([C@H](C4)O)C)COC)C)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(C)(C)C=C)O)O)O)O
CACTVS 3.385COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CNC(=O)CCCCCCCCCCCC(=O)N[CH](C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)C(C)(C)C
Name:~{N}'-[(2~{S})-3,3-dimethyl-1-[(2~{S},4~{R})-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]-~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-8-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(2-methylbut-3-en-2-yloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,9-bis(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]tridecanediamide
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).