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BioLiP Library

PDB CCD ID: WXW
Number of entries in BioLiP: 1
Chemical formula: C46 H54 N6 O7
InChI: InChI=1S/C46H54N6O7/c1-3-58-39-16-10-15-34-28-48-35-21-17-31(18-22-35)26-37(44(55)47-2)50-45(56)38(25-30-11-6-4-7-12-30)51-46(57)42(33-13-8-5-9-14-33)52-40(53)27-32-19-23-36(24-20-32)49-41(54)29-59-43(34)39/h4-18,21-22,32,36-38,42,48H,3,19-20,23-29H2,1-2H3,(H,47,55)(H,49,54)(H,50,56)(H,51,57)(H,52,53)/t32-,36-,37-,38+,42+/m0/s1
InChIKey: SRUXQNNPEVMXJL-OPWBMBNNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1cccc2CNc3ccc(C[C@H](NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)CC5CCC(CC5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3
OpenEye OEToolkits 2.0.7CCOc1cccc2c1OCC(=O)NC3CCC(CC3)CC(=O)NC(C(=O)NC(C(=O)NC(Cc4ccc(cc4)NC2)C(=O)NC)Cc5ccccc5)c6ccccc6
CACTVS 3.385CCOc1cccc2CNc3ccc(C[CH](NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)CC5CCC(CC5)NC(=O)COc12)c6ccccc6)C(=O)NC)cc3
OpenEye OEToolkits 2.0.7CCOc1cccc2c1OCC(=O)NC3CCC(CC3)CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](Cc4ccc(cc4)NC2)C(=O)NC)Cc5ccccc5)c6ccccc6
Name: (13S,16R,19S)-16-benzyl-43-ethoxy-N-methyl-7,11,14,17-tetraoxo-13-phenyl-5-oxa-2,8,12,15,18-pentaaza-1(1,4),4(1,2)-dibenzena-9(1,4)-cyclohexanacycloicosaphane-19-carboxamide;
4-O-BETA-METHYL-D-GLUCOPYRANOSYL CELLOBIONOLACTAM OXIME
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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