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BioLiP

PDB CCD ID: 516
Number of entries in BioLiP: 2
Chemical formula: C29 H36 N4 O2 S
InChI: InChI=1S/C29H36N4O2S/c1-19(30-2)27(34)32-26(21-11-4-3-5-12-21)29(35)33-17-9-16-25(33)28-31-24(18-36-28)23-15-8-13-20-10-6-7-14-22(20)23/h6-8,10,13-15,18-19,21,25-26,30H,3-5,9,11-12,16-17H2,1-2H3,(H,32,34)/t19-,25-,26-/m0/s1
InChIKey: OWHXKYSKEROHGU-CNVLFFCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2c3scc(n3)c4cccc5ccccc45
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3nc(cs3)c4cccc5c4cccc5)NC
CACTVS 3.341CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2c3scc(n3)c4cccc5ccccc45
ACDLabs 10.04O=C(NC(C(=O)N1CCCC1c2nc(cs2)c4c3ccccc3ccc4)C5CCCCC5)C(NC)C
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2c3nc(cs3)c4cccc5c4cccc5)NC
Name:N-{(1S)-1-cyclohexyl-2-[(2S)-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-N~2~-methyl-L-alaninamide
ChEMBL: CHEMBL1091044
ZINC: ZINC000049072313
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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