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BioLiP

PDB CCD ID: 74E
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N3 O3
InChI: InChI=1S/C24H31N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,17,26,28H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)/t15-,17-
InChIKey: SIEDNUHWSIZMAF-JCNLHEQBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5Cc1cn(c2c1C(=O)CC(C2)(C)C)c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N
CACTVS 3.385Cc1cn(c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c4CC(C)(C)CC(=O)c14
CACTVS 3.385Cc1cn(c2ccc(C(N)=O)c(N[CH]3CC[CH](O)CC3)c2)c4CC(C)(C)CC(=O)c14
Name:2-[(4-oxidanylcyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
ChEMBL: CHEMBL563608
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)(download the PDF file).
  • 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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