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BioLiP

PDB CCD ID: K26
Number of entries in BioLiP: 6
Chemical formula: C25 H34 N3 O8 P
InChI: InChI=1S/C25H34N3O8P/c1-4-15(2)23(26-16(3)29)25(33)27-21(13-17-5-9-19(30)10-6-17)24(32)28-22(37(34,35)36)14-18-7-11-20(31)12-8-18/h5-12,15,21-23,30-31H,4,13-14H2,1-3H3,(H,26,29)(H,27,33)(H,28,32)(H2,34,35,36)/t15-,21-,22+,23-/m0/s1
InChIKey: ZFRNBYWFOLDQKG-FDMHNHSTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1CCC(C)C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
CACTVS 3.352CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)[P](O)(O)=O
OpenEye OEToolkits 1.6.1CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](Cc2ccc(cc2)O)P(=O)(O)O)NC(=O)C
CACTVS 3.352CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc2ccc(O)cc2)[P](O)(O)=O
ACDLabs 10.04O=C(NC(C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)P(=O)(O)O)Cc2ccc(O)cc2)C(C)CC)C
Name:N-ACETYL-L-ILE-L-TYR-(R)-1-AMINO-2-(4-HYDROXYPHENYL)ETHYLPHOSPHONIC ACID
ChEMBL: CHEMBL1233799
ZINC: ZINC000058661173
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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