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BioLiP

PDB CCD ID: 436
Number of entries in BioLiP: 1
Chemical formula: C42 H56 F2 N8 O6
InChI: InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34+/m0/s1
InChIKey: PKWRMUKBEYJEIX-MNBKFCNDSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N6C(Cc5c1ccc(F)cc1nc5c3c(c2ccc(F)cc2n3)CC4N(C(=O)C(NC(=O)C(NC)C)CC)CC(O)C4)CC(O)C6)C(NC(=O)C(NC)C)CC
OpenEye OEToolkits 1.7.6CC[C@H](C(=O)N1C[C@H](C[C@H]1Cc2c3ccc(cc3[nH]c2c4c(c5ccc(cc5[nH]4)F)C[C@@H]6C[C@@H](CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC)O)F)O)NC(=O)[C@H](C)NC
CACTVS 3.370CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@@H](CC)NC(=O)[C@H](C)NC
CACTVS 3.370CC[CH](NC(=O)[CH](C)NC)C(=O)N1C[CH](O)C[CH]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[CH]6C[CH](O)CN6C(=O)[CH](CC)NC(=O)[CH](C)NC
OpenEye OEToolkits 1.7.6CCC(C(=O)N1CC(CC1Cc2c3ccc(cc3[nH]c2c4c(c5ccc(cc5[nH]4)F)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)O)F)O)NC(=O)C(C)NC
Name:
ZINC: ZINC000098208475
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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