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BioLiP

PDB CCD ID: I6L
Number of entries in BioLiP: 2
Chemical formula: C24 H30 N4 O2
InChI: InChI=1S/C24H30N4O2/c1-5-6-9-17(22-26-15-10-7-8-11-16(15)27-22)28-23(30)21-14(2)20-18(25-21)12-24(3,4)13-19(20)29/h7-8,10-11,17,25H,5-6,9,12-13H2,1-4H3,(H,26,27)(H,28,30)/t17-/m0/s1
InChIKey: MLILCMJFXVXZFP-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCC[CH](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
CACTVS 3.385CCCC[C@H](NC(=O)c1[nH]c2CC(C)(C)CC(=O)c2c1C)c3[nH]c4ccccc4n3
OpenEye OEToolkits 2.0.7CCCCC(c1[nH]c2ccccc2n1)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C
OpenEye OEToolkits 2.0.7CCCC[C@@H](c1[nH]c2ccccc2n1)NC(=O)c3c(c4c([nH]3)CC(CC4=O)(C)C)C
Name:~{N}-[(1~{S})-1-(1~{H}-benzimidazol-2-yl)pentyl]-3,6,6-trimethyl-4-oxidanylidene-5,7-dihydro-1~{H}-indole-2-carboxamide
ChEMBL: CHEMBL5284990
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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