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BioLiP

PDB CCD ID: A1AWA
Number of entries in BioLiP: 2
Chemical formula: C24 H30 N4 O4
InChI: InChI=1S/C24H30N4O4/c1-15(2)10-20(23(30)26-17(14-29)11-16-6-5-9-25-13-16)28-24(31)21-12-18-19(27-21)7-4-8-22(18)32-3/h4-9,12-13,15,17,20,27,29H,10-11,14H2,1-3H3,(H,26,30)(H,28,31)/t17-,20-/m0/s1
InChIKey: NWPCWGMKYVMQIN-PXNSSMCTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)Cc3cccnc3
CACTVS 3.385COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc3cccnc3
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](Cc1cccnc1)CO)NC(=O)c2cc3c([nH]2)cccc3OC
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(Cc1cccnc1)CO)NC(=O)c2cc3c([nH]2)cccc3OC
ACDLabs 12.01OCC(Cc1cccnc1)NC(=O)C(CC(C)C)NC(=O)c1cc2c(cccc2OC)[NH]1
Name:N-[(2S)-1-{[(2S)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-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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