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BioLiP

PDB CCD ID: C1P
Number of entries in BioLiP: 8
Chemical formula: C28 H39 N3 O5 S
InChI: InChI=1S/C28H39N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,22,24,26H,13-21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1
InChIKey: IHIAYQGDASIWGA-AHWVRZQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)NC(=O)N3CCOCC3
CACTVS 3.370CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
CACTVS 3.370CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)CC[S](=O)(=O)c3ccccc3
ACDLabs 12.01O=C(NC(C(=O)NC(CCc1ccccc1)CCS(=O)(=O)c2ccccc2)CC(C)C)N3CCOCC3
Name:N~2~-(morpholin-4-ylcarbonyl)-N-[(3S)-1-phenyl-5-(phenylsulfonyl)pentan-3-yl]-L-leucinamide;
K11017, bound form
ZINC: ZINC000015826671
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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