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BioLiP

PDB CCD ID: 3CI
Number of entries in BioLiP: 2
Chemical formula: C28 H28 N6 O2
InChI: InChI=1S/C28H28N6O2/c1-17(2)26(35)31-28-30-25-15-21(12-13-34(25)32-28)20-10-11-24-22(14-20)23(16-33(24)4)27(36)29-18(3)19-8-6-5-7-9-19/h5-18H,1-4H3,(H,29,36)(H,31,32,35)/t18-/m0/s1
InChIKey: XYAYQAFPZOGMAA-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)NC(=O)c2cn(c3c2cc(cc3)c4ccn5c(c4)nc(n5)NC(=O)C(C)C)C
OpenEye OEToolkits 2.0.7CC(C)C(=O)Nc1nc2cc(ccn2n1)c3ccc4c(c3)c(cn4C)C(=O)NC(C)c5ccccc5
CACTVS 3.385CC(C)C(=O)Nc1nn2ccc(cc2n1)c3ccc4n(C)cc(C(=O)N[C@@H](C)c5ccccc5)c4c3
CACTVS 3.385CC(C)C(=O)Nc1nn2ccc(cc2n1)c3ccc4n(C)cc(C(=O)N[CH](C)c5ccccc5)c4c3
Name:1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-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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