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BioLiP

PDB CCD ID: 83Z
Number of entries in BioLiP: 10
Chemical formula: C26 H34 Cl N O6
InChI: InChI=1S/C26H34ClNO6/c1-15-7-6-8-23(33-4)22(31)13-20(29)16(2)10-17(3)21(30)14-25(32)28-19-11-18(9-15)12-24(34-5)26(19)27/h6-8,10-12,16,20-21,23,29-30H,9,13-14H2,1-5H3,(H,28,32)/b8-6?,15-7+,17-10+/t16-,20-,21-,23+/m0/s1
InChIKey: FDXIJEQRVYBNHT-SCFILQMVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](O)CC1=O)C)c(Cl)c(OC)c2
OpenEye OEToolkits 2.0.7C[C@H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)OC)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1O)OC)/C)O)\C
OpenEye OEToolkits 2.0.7CC1C=C(C(CC(=O)Nc2cc(cc(c2Cl)OC)CC(=CC=CC(C(=O)CC1O)OC)C)O)C
CACTVS 3.385CO[C@@H]1\C=C\C=C(/C)Cc2cc(NC(=O)C[C@H](O)\C(=C\[C@H](C)[C@@H](O)CC1=O)C)c(Cl)c(OC)c2
Name:(5~{S},6~{E},8~{S},9~{S},12~{R},15~{E})-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5,9-bis(oxidanyl)-2-azabicyclo[16.3.1]docosa-1(21),6,15,18(22),19-pentaene-3,11-dione
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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