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BioLiP

PDB CCD ID: ZL4
Number of entries in BioLiP: 3
Chemical formula: C37 H54 N5 O4
InChI: InChI=1S/C37H53N5O4/c1-2-37(45,46)16-9-7-8-12-31-33-38-26-32(39-33)28-13-14-29-27(24-28)15-21-42(35(29)44)20-11-6-4-3-5-10-19-41-22-17-36(18-23-41)25-30(36)34(43)40-31/h13-15,21,24,26,30-31,45-46H,2-12,16-20,22-23,25H2,1H3,(H2,38,39,40,43,44)/p+1/t30-,31+/m1/s1
InChIKey: RPBUYCMDTDPYHG-JSOSNVBQSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@H]1c2[nH]c(cn2)-c3ccc4c(c3)cc[n+](c4O)CCCCCCCCN5CCC6(CC5)C[C@@H]6C(=O)N1)(O)O
ACDLabs 12.01CCC(O)(O)CCCCCC1NC(=O)C2CC32CCN(CCCCCCCC[n+]2ccc4cc(ccc4c2O)c2cnc1[NH]2)CC3
CACTVS 3.385CCC(O)(O)CCCCC[CH]1NC(=O)[CH]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3
OpenEye OEToolkits 2.0.7CCC(CCCCCC1c2[nH]c(cn2)-c3ccc4c(c3)cc[n+](c4O)CCCCCCCCN5CCC6(CC5)CC6C(=O)N1)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCCCCC[n+]4ccc5cc(ccc5c4O)c6[nH]c1nc6)CC3
Name:(1R,3S,6S,18R,27R)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentaazahexacyclo[25.2.2.1~7,10~.1~11,15~.1~14,18~.0~1,3~]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione (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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