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BioLiP

PDB CCD ID: 05S
Number of entries in BioLiP: 1
Chemical formula: C24 H32 N4 O2
InChI: InChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1
InChIKey: DGOVAFNEOBXFEF-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[CH]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4
OpenEye OEToolkits 1.7.0Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)NC(CNCCC2)C)C(=O)N
OpenEye OEToolkits 1.7.0Cc1c2n(c3c1C(=O)CC(C3)(C)C)-c4ccc(c(c4)N[C@H](CNCCC2)C)C(=O)N
CACTVS 3.370C[C@H]1CNCCCc2n(c3CC(C)(C)CC(=O)c3c2C)c4ccc(C(N)=O)c(N1)c4
ACDLabs 12.01O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C
Name:(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
ChEMBL: CHEMBL1738703
ZINC: ZINC000066156779
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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