SEQ2FUN

BioLiP

PDB CCD ID: A1JTC
Number of entries in BioLiP: 2
Chemical formula: C58 H82 N8 O14 S2
InChI: InChI=1S/C58H82N8O14S2/c1-37-49(81-35-61-37)41-13-9-39(10-14-41)29-59-53(71)45-27-43(67)31-65(45)55(73)51(57(3,4)5)63-47(69)33-79-25-23-77-21-19-75-17-18-76-20-22-78-24-26-80-34-48(70)64-52(58(6,7)8)56(74)66-32-44(68)28-46(66)54(72)60-30-40-11-15-42(16-12-40)50-38(2)62-36-82-50/h9-16,35-36,43-46,51-52,67-68H,17-34H2,1-8H3,(H,59,71)(H,60,72)(H,63,69)(H,64,70)/t43-,44-,45+,46+,51-,52-/m1/s1
InChIKey: WGJCHHJGGFCCRS-DEYDLUNASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=O)[CH](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[CH](C(=O)N4C[CH](O)C[CH]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)C(C)(C)C)cc2
CACTVS 3.385Cc1ncsc1c2ccc(CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc5ccc(cc5)c6scnc6C)C(C)(C)C)C(C)(C)C)cc2
OpenEye OEToolkits 2.0.7Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)COCCOCCOCCOCCOCCOCC(=O)NC(C(=O)N4CC(CC4C(=O)NCc5ccc(cc5)c6c(ncs6)C)O)C(C)(C)C)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)COCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)NCc5ccc(cc5)c6c(ncs6)C)O)C(C)(C)C)O
Name:(2~{S},4~{R})-1-[(2~{S})-2-[2-[2-[2-[2-[2-[2-[2-[[(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]amino]-2-oxidanylidene-ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide;
homoPROTAC CM11
ChEMBL: CHEMBL4740486
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).