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BioLiP

PDB CCD ID: A1AWB
Number of entries in BioLiP: 2
Chemical formula: C26 H32 N4 O4
InChI: InChI=1S/C26H32N4O4/c31-16-20(14-19-10-6-12-27-24(19)32)28-25(33)22(13-17-7-2-1-3-8-17)30-26(34)23-15-18-9-4-5-11-21(18)29-23/h4-6,9-12,15,17,20,22,29,31H,1-3,7-8,13-14,16H2,(H,27,32)(H,28,33)(H,30,34)/t20-,22-/m0/s1
InChIKey: BEPKWHDIWRTACY-UNMCSNQZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)NC(CC3CCCCC3)C(=O)NC(CC4=CC=CNC4=O)CO
CACTVS 3.385OC[CH](CC1=CC=CNC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3
ACDLabs 12.01O=C1NC=CC=C1CC(CO)NC(=O)C(CC1CCCCC1)NC(=O)c1cc2ccccc2[NH]1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CC4=CC=CNC4=O)CO
CACTVS 3.385OC[C@H](CC1=CC=CNC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]c4ccccc4c3
Name:N-[(2S)-3-cyclohexyl-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-1-oxopropan-2-yl]-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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