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BioLiP

PDB CCD ID: 9M4
Number of entries in BioLiP: 1
Chemical formula: C29 H36 Cl N3 O3
InChI: InChI=1S/C29H36ClN3O3/c1-20(34)31-25-13-8-14-26(19-25)33(29(36)22-15-17-23(30)18-16-22)27(21-9-4-2-5-10-21)28(35)32-24-11-6-3-7-12-24/h8,13-19,21,24,27H,2-7,9-12H2,1H3,(H,31,34)(H,32,35)/t27-/m0/s1
InChIKey: GTILSQWOUVGGRG-MHZLTWQESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4c(Cl)ccc(C(=O)N(C(C1CCCCC1)C(=O)NC2CCCCC2)c3cccc(c3)NC(=O)C)c4
CACTVS 3.385CC(=O)Nc1cccc(c1)N([CH](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl
CACTVS 3.385CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(=O)Nc1cccc(c1)N(C(C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl
Name:N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide
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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