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BioLiP

PDB CCD ID: A1L08
Number of entries in BioLiP: 2
Chemical formula: C25 H33 N3 O3
InChI: InChI=1S/C25H33N3O3/c1-5-6-12-18(23(30)26-15-17-10-8-7-9-11-17)28-24(31)22-16(2)21-19(27-22)13-25(3,4)14-20(21)29/h7-11,18,27H,5-6,12-15H2,1-4H3,(H,26,30)(H,28,31)/t18-/m0/s1
InChIKey: FKYWIFNZDJPACP-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCC(C(=O)NCc1ccccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C
CACTVS 3.385CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccccc3
OpenEye OEToolkits 2.0.7CCCC[C@@H](C(=O)NCc1ccccc1)NC(=O)c2c(c3c([nH]2)CC(CC3=O)(C)C)C
CACTVS 3.385CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)C(=O)NCc3ccccc3
Name:3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-[(phenylmethyl)amino]hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-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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