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BioLiP

PDB CCD ID: I5J
Number of entries in BioLiP: 1
Chemical formula: C44 H55 N7 O7
InChI: InChI=1S/C44H55N7O7/c1-31-9-7-12-33(25-31)26-37-42(56)48-29-35-14-6-5-13-34(35)27-39(53)49-36(41(55)47-21-24-58-23-19-45)17-20-46-38(52)15-16-40(54)51-22-8-18-44(30-51,43(57)50-37)28-32-10-3-2-4-11-32/h2-7,9-16,25,36-37H,8,17-24,26-30,45H2,1H3,(H,46,52)(H,47,55)(H,48,56)(H,49,53)(H,50,57)/b16-15+/t36-,37-,44-/m0/s1
InChIKey: NBKOHEQKNLWGFV-UOUKTGDDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(C[CH]2NC(=O)[C]3(CCC[N](C3)C(=O)C=CC(=O)NCC[CH](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCOCCN)Cc5ccccc5)c1
CACTVS 3.385Cc1cccc(C[C@@H]2NC(=O)[C@@]3(CCC[N@](C3)C(=O)\C=C\C(=O)NCC[C@H](NC(=O)Cc4ccccc4CNC2=O)C(=O)NCCOCCN)Cc5ccccc5)c1
ACDLabs 12.01Cc1cccc(c1)CC1NC(=O)C2(CCCN(C2)C(=O)C=CC(=O)NCCC(NC(=O)Cc2ccccc2CNC1=O)C(=O)NCCOCCN)Cc1ccccc1
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C[C@H]2C(=O)NCc3ccccc3CC(=O)N[C@@H](CCNC(=O)/C=C/C(=O)N4CCC[C@](C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN
OpenEye OEToolkits 2.0.7Cc1cccc(c1)CC2C(=O)NCc3ccccc3CC(=O)NC(CCNC(=O)C=CC(=O)N4CCCC(C4)(C(=O)N2)Cc5ccccc5)C(=O)NCCOCCN
Name:(4S,7S,11R,13E,19S)-N-[2-(2-aminoethoxy)ethyl]-7-benzyl-4-[(3-methylphenyl)methyl]-3,6,12,15,21-pentaoxo-1,3,4,5,6,7,8,9,10,12,15,16,17,18,19,20,21,22-octadecahydro-2H-7,11-methano-2,5,11,16,20-benzopentaazacyclotetracosine-19-carboxamide
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)(download the PDF file).
  • 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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