SEQ2FUN

BioLiP

PDB CCD ID: PI8
Number of entries in BioLiP: 2
Chemical formula: C41 H54 N4 O6
InChI: InChI=1S/C41H54N4O6/c1-3-27(2)37-41(50)42-20-10-5-11-21-51-33-18-16-29(17-19-33)23-35(40(49)44-37)43-26-32(46)24-31(22-28-12-6-4-7-13-28)39(48)45-38-34-15-9-8-14-30(34)25-36(38)47/h4,6-9,12-19,27,31-32,35-38,43,46-47H,3,5,10-11,20-26H2,1-2H3,(H,42,50)(H,44,49)(H,45,48)/t27-,31+,32-,35-,36+,37-,38-/m0/s1
InChIKey: ZXUOAWXMXWTRGE-ZKQACQBYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC[CH](C)[CH]1NC(=O)[CH](Cc2ccc(OCCCCCNC1=O)cc2)NC[CH](O)C[CH](Cc3ccccc3)C(=O)N[CH]4[CH](O)Cc5ccccc45
OpenEye OEToolkits 1.5.0CC[C@H](C)[C@H]1C(=O)NCCCCCOc2ccc(cc2)C[C@@H](C(=O)N1)NC[C@H](C[C@@H](Cc3ccccc3)C(=O)N[C@H]4c5ccccc5C[C@H]4O)O
CACTVS 3.341CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCCCNC1=O)cc2)NC[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(Cc3ccccc3)CC(O)CNC5C(=O)NC(C(=O)NCCCCCOc4ccc(cc4)C5)C(C)CC
OpenEye OEToolkits 1.5.0CCC(C)C1C(=O)NCCCCCOc2ccc(cc2)CC(C(=O)N1)NCC(CC(Cc3ccccc3)C(=O)NC4c5ccccc5CC4O)O
Name:N-13-[(10S,13S)-9,12-DIOXO-10-(2-BUTYL)-2-OXA-8,11-DIAZABICYCLO [13.2.2] NONADECA-15,17,18-TRIENE] (2R)-BENZYL-(4S)-HYDROXY-5-AMINOPENTANOIC (1R)-HYDROXY-(2S)-INDANEAMIDE;
MACROCYCLIC PEPTIDOMIMETIC INHIBITOR 8
ZINC: ZINC000027102321
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).