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BioLiP

PDB CCD ID: PP8
Number of entries in BioLiP: 1
Chemical formula: C29 H47 N4 O9 P
InChI: InChI=1S/C29H47N4O9P/c1-17(2)13-24(35)32-26(19(5)6)28(37)31-21(16-23(30)34)27(36)33-25(14-18(3)4)43(39,40)42-22(29(38)41-7)15-20-11-9-8-10-12-20/h8-12,17-19,21-22,25-26H,13-16H2,1-7H3,(H2,30,34)(H,31,37)(H,32,35)(H,33,36)(H,39,40)/t21-,22-,25+,26-/m0/s1
InChIKey: SGKZZKPYLILTJX-RLBRRGQKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)CC(C)C)P(=O)(O)OC(Cc1ccccc1)C(=O)OC
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(CC(C)C)P(=O)(OC(C(=O)OC)Cc1ccccc1)O)CC(=O)N)C(C)C)CC(C)C
CACTVS 3.341COC(=O)[CH](Cc1ccccc1)O[P](O)(=O)[CH](CC(C)C)NC(=O)[CH](CC(N)=O)NC(=O)[CH](NC(=O)CC(C)C)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)[P@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)OC
CACTVS 3.341COC(=O)[C@H](Cc1ccccc1)O[P@](O)(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C
Name:2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VALYL-L-ASPARAGINYL)-AMINO)-3-METHYLBUTYL]HYDROXYPHOSPHINYLOXY]-3-PHENYLPROPANOIC ACID METHYLESTER
ChEMBL: CHEMBL557341
ZINC: ZINC000015297976
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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