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BioLiP

PDB CCD ID: M17
Number of entries in BioLiP: 2
Chemical formula: C44 H59 N5 O6
InChI: InChI=1S/C44H59N5O6/c1-9-15-32-18-20-33(21-19-32)29-44(54,41(52)46-37(31(3)4)39(50)45-27-10-2)26-14-28-49(48-40(51)38(43(5,6)7)47-42(53)55-8)30-34-22-24-36(25-23-34)35-16-12-11-13-17-35/h9-13,16-25,31,37-38,54H,1-2,14-15,26-30H2,3-8H3,(H,45,50)(H,46,52)(H,47,53)(H,48,51)/t37-,38+,44+/m0/s1
InChIKey: VXCLCFNUDTXLDD-NAAHQDJQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C(C(=O)NCC=C)NC(=O)C(CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O
OpenEye OEToolkits 1.7.6CC(C)[C@@H](C(=O)NCC=C)NC(=O)[C@@](CCCN(Cc1ccc(cc1)c2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)(Cc3ccc(cc3)CC=C)O
CACTVS 3.385COC(=O)N[CH](C(=O)NN(CCC[C](O)(Cc1ccc(CC=C)cc1)C(=O)N[CH](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C
CACTVS 3.385COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccc(CC=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc2ccc(cc2)c3ccccc3)C(C)(C)C
ACDLabs 12.01O=C(NC/C=C)C(NC(=O)C(O)(Cc1ccc(cc1)C\C=C)CCCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc2ccc(cc2)c3ccccc3)C(C)C
Name:
ZINC: ZINC000263621151
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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