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BioLiP Library

PDB CCD ID: 39Q
Number of entries in BioLiP: 4
Chemical formula: C31 H42 N4 O7
InChI: InChI=1S/C31H42N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,36H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+/m1/s1
InChIKey: DYDSDBSJGQLVQB-SZUBIPLGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)C(=O)[C@H](C)CO)cc1
OpenEye OEToolkits 1.7.6CC(CO)C(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3
OpenEye OEToolkits 1.7.6C[C@H](CO)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)CN3CCOCC3
CACTVS 3.385COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)C(=O)[CH](C)CO)cc1
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(C)CO)Cc1ccccc1)Cc2ccc(OC)cc2)C)CN3CCOCC3
Name:N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-5-hydroxy-4-methyl-3-oxo-1-phenylpentan-2-yl]-O-methyl-L-tyrosinamide
ZINC: ZINC000098208413
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)(download the PDF file).
  • 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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