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BioLiP

PDB CCD ID: PHP
Number of entries in BioLiP: 2
Chemical formula: C42 H51 N4 O8 P
InChI: InChI=1S/C42H51N4O8P/c1-29(2)37(45-41(49)53-27-33-21-13-7-14-22-33)39(47)43-35(25-31-17-9-5-10-18-31)55(51,52)36(26-32-19-11-6-12-20-32)44-40(48)38(30(3)4)46-42(50)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-38H,25-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)/t35-,36-,37+,38+/m1/s1
InChIKey: NKLAQVJZOVABOV-RNATXAOGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[P@@](O)(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)NC(Cc1ccccc1)P(=O)(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3)O)NC(=O)OCc4ccccc4
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)P(=O)([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)OCc3ccccc3)O)NC(=O)OCc4ccccc4
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)P(=O)(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C
CACTVS 3.341CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[P](O)(=O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)OCc4ccccc4)C(C)C
Name:(2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINIC ACID
ZINC: ZINC000098209299
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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