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BioLiP

PDB CCD ID: WC9
Number of entries in BioLiP: 0
Chemical formula: C25 H42 N2 O6 S
InChI: InChI=1S/C25H42N2O6S/c1-13(2)10-15-7-8-32-22-16(11-15)12-26-18(22)24(31)27-17-14(3)6-4-5-9-34-25-21(30)19(28)20(29)23(17)33-25/h4,6,13-23,25-26,28-30H,5,7-12H2,1-3H3,(H,27,31)/b6-4-/t14-,15+,16+,17-,18+,19+,20-,21-,22-,23-,25-/m1/s1
InChIKey: GMONVEGLHZWYNO-JBYNEVPESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[CH]1CCO[CH]2[CH](CN[CH]2C(=O)N[CH]3[CH](C)C=CCCS[CH]4O[CH]3[CH](O)[CH](O)[CH]4O)C1
OpenEye OEToolkits 2.0.7CC1C=CCCSC2C(C(C(C(C1NC(=O)C3C4C(CC(CCO4)CC(C)C)CN3)O2)O)O)O
CACTVS 3.385CC(C)C[C@@H]1CCO[C@@H]2[C@H](CN[C@@H]2C(=O)N[C@@H]3[C@H](C)\C=C/CCS[C@H]4O[C@H]3[C@H](O)[C@H](O)[C@H]4O)C1
OpenEye OEToolkits 2.0.7C[C@@H]1/C=C\CCS[C@@H]2[C@@H]([C@H]([C@H]([C@@H]([C@@H]1NC(=O)[C@@H]3[C@H]4[C@@H](C[C@@H](CCO4)CC(C)C)CN3)O2)O)O)O
ACDLabs 12.01CC(C)CC1CC2CNC(C2OCC1)C(=O)NC1C2OC(SCCC=CC1C)C(O)C(O)C2O
Name:(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,5Z,7R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-7-methyl-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (non-preferred name)
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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