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BioLiP

PDB CCD ID: ZLS
Number of entries in BioLiP: 3
Chemical formula: C32 H46 N4 O3
InChI: InChI=1S/C32H46N4O3/c1-3-32(38,39)12-6-4-5-7-27(35-30(37)26-19-31(26)13-15-36(2)16-14-31)29-33-20-28(34-29)23-10-11-24-21-8-9-22(17-21)25(24)18-23/h10-11,18,20-22,26-27,38-39H,3-9,12-17,19H2,1-2H3,(H,33,34)(H,35,37)/t21-,22+,26-,27+/m1/s1
InChIKey: OYAZOARGEULSKR-IMIIGWPFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC(O)(O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5[C@@H]6CC[C@@H](C6)c5c4
ACDLabs 12.01CN1CCC2(CC2C(=O)NC(CCCCCC(O)(O)CC)c2nc(c[NH]2)c2ccc3C4CCC(C4)c3c2)CC1
OpenEye OEToolkits 2.0.7CCC(CCCCC[C@@H](c1[nH]cc(n1)c2ccc3c(c2)[C@H]4CC[C@@H]3C4)NC(=O)[C@H]5CC56CCN(CC6)C)(O)O
CACTVS 3.385CCC(O)(O)CCCCC[CH](NC(=O)[CH]1CC12CCN(C)CC2)c3[nH]cc(n3)c4ccc5[CH]6CC[CH](C6)c5c4
OpenEye OEToolkits 2.0.7CCC(CCCCCC(c1[nH]cc(n1)c2ccc3c(c2)C4CCC3C4)NC(=O)C5CC56CCN(CC6)C)(O)O
Name:(1S)-N-[(1S)-7,7-dihydroxy-1-{4-[(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-6-yl]-1H-imidazol-2-yl}nonyl]-6-methyl-6-azaspiro[2.5]octane-1-carboxamide
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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