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BioLiP

PDB CCD ID: A31
Number of entries in BioLiP: 1
Chemical formula: C44 H76 N6 O8 S
InChI: InChI=1S/C44H76N6O8S/c51-38(13-6-5-12-37-41-36(32-59-37)49-43(55)50-41)46-18-10-20-56-22-24-58-25-23-57-21-11-19-47-40(53)15-9-14-39(52)45-16-7-3-1-2-4-8-17-48-42(54)44-29-33-26-34(30-44)28-35(27-33)31-44/h33-37,41H,1-32H2,(H,45,52)(H,46,51)(H,47,53)(H,48,54)(H2,49,50,55)/t33-,34+,35-,36-,37-,41-,44-/m0/s1
InChIKey: HRVLISBOPSEFOL-ROOKXUDOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370O=C(CCCC[CH]1SC[CH]2NC(=O)N[CH]12)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
ACDLabs 12.01O=C1NC2C(SCC2N1)CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)C35CC4CC(C3)CC(C4)C5
OpenEye OEToolkits 1.7.0C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)C34CC5CC(C3)CC(C5)C4)NC(=O)N2
CACTVS 3.370O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
OpenEye OEToolkits 1.7.0C1C2CC3CC1CC(C2)(C3)C(=O)NCCCCCCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5
Name:N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-(8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]amino}octyl)pentanediamide
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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