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BioLiP

PDB CCD ID: Y9M
Number of entries in BioLiP: 6
Chemical formula: C38 H56 F N5 O7
InChI: InChI=1S/C38H56FN5O7/c1-24(27-18-14-11-15-19-27)30(42-35(48)31(38(6,7)50)43-33(46)28(39)22-37(3,4)5)34(47)40-25(2)32(45)41-29(20-21-51-9)36(49)44(8)23-26-16-12-10-13-17-26/h10-19,24-25,28-31,50H,20-23H2,1-9H3,(H,40,47)(H,41,45)(H,42,48)(H,43,46)/t24-,25+,28-,29-,30-,31+/m0/s1
InChIKey: OULWYQHHPPQJBM-AZWKTQJSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H](c1ccccc1)[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCOC)C(=O)N(C)Cc2ccccc2)NC(=O)[C@H](C(C)(C)O)NC(=O)[C@H](CC(C)(C)C)F
OpenEye OEToolkits 2.0.7CC(c1ccccc1)C(C(=O)NC(C)C(=O)NC(CCOC)C(=O)N(C)Cc2ccccc2)NC(=O)C(C(C)(C)O)NC(=O)C(CC(C)(C)C)F
CACTVS 3.385COCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](F)CC(C)(C)C)C(C)(C)O)[C@@H](C)c1ccccc1)C(=O)N(C)Cc2ccccc2
ACDLabs 12.01CN(Cc1ccccc1)C(=O)C(CCOC)NC(=O)C(C)NC(=O)C(NC(=O)C(NC(=O)C(F)CC(C)(C)C)C(C)(C)O)C(C)c1ccccc1
CACTVS 3.385COCC[CH](NC(=O)[CH](C)NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](F)CC(C)(C)C)C(C)(C)O)[CH](C)c1ccccc1)C(=O)N(C)Cc2ccccc2
Name:N-[(2S)-2-fluoro-4,4-dimethylpentanoyl]-3-hydroxy-L-valyl-(betaS)-beta-methyl-L-phenylalanyl-D-alanyl-N-benzyl-N,O-dimethyl-L-homoserinamide
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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