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BioLiP

PDB CCD ID: A1H84
Number of entries in BioLiP: 1
Chemical formula: C53 H64 N8 O13
InChI: InChI=1S/C53H64N8O13/c1-35-49(36(2)74-58-35)38-11-14-42-41(33-38)56-45(60(42)21-20-59-22-27-70-28-23-59)16-10-37-8-12-39(13-9-37)72-24-4-7-46(62)54-18-25-68-29-31-71-32-30-69-26-19-55-48(64)34-73-44-6-3-5-40-50(44)53(67)61(52(40)66)43-15-17-47(63)57-51(43)65/h3,5-6,8-9,11-14,33,43H,4,7,10,15-32,34H2,1-2H3,(H,54,62)(H,55,64)(H,57,63,65)
InChIKey: NNKVZEVLOMCMBP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2ccc3n(CCN4CCOCC4)c(CCc5ccc(OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7C(=O)N(C8CCC(=O)NC8=O)C(=O)c67)cc5)nc3c2
OpenEye OEToolkits 2.0.7Cc1c(c(on1)C)c2ccc3c(c2)nc(n3CCN4CCOCC4)CCc5ccc(cc5)OCCCC(=O)NCCOCCOCCOCCNC(=O)COc6cccc7c6C(=O)N(C7=O)C8CCC(=O)NC8=O
Name:N-[2-[2-[2-[2-[2-[2-[2,6-bis(oxidanylidene)piperidin-3-yl]-1,3-bis(oxidanylidene)isoindol-4-yl]oxyethanoylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]butanamide
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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