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BioLiP

PDB CCD ID: 7O2
Number of entries in BioLiP: 2
Chemical formula: C35 H40 N3 O4 P
InChI: InChI=1S/C35H40N3O4P/c36-33(22-21-26-13-5-1-6-14-26)43(41,42)25-30(35(40)38-32(34(37)39)23-27-15-7-2-8-16-27)24-31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30-33H,21-25,36H2,(H2,37,39)(H,38,40)(H,41,42)/t30-,32+,33-/m1/s1
InChIKey: FDAGDZVCWKCEEX-NGYIUDBNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)CCC(N)P(=O)(CC(CC(c2ccccc2)c3ccccc3)C(=O)NC(Cc4ccccc4)C(=O)N)O
CACTVS 3.385N[C@@H](CCc1ccccc1)[P](O)(=O)C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(N)=O
CACTVS 3.385N[CH](CCc1ccccc1)[P](O)(=O)C[CH](CC(c2ccccc2)c3ccccc3)C(=O)N[CH](Cc4ccccc4)C(N)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](CC(c2ccccc2)c3ccccc3)C(=O)N[C@@H](Cc4ccccc4)C(=O)N)O
Name:[(2~{S})-2-[[(2~{S})-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoyl]-4,4-diphenyl-butyl]-[(1~{R})-1-azanyl-3-phenyl-propyl]phosphinic acid
ChEMBL: CHEMBL4065841
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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