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BioLiP

PDB CCD ID: R4C
Number of entries in BioLiP: 1
Chemical formula: C25 H28 Br N4 O6 P
InChI: InChI=1S/C25H28BrN4O6P/c1-15(23(27)31)28-24(32)16(2)29-25(33)18(14-37(34,35)21-10-8-19(26)9-11-21)12-20-13-22(30-36-20)17-6-4-3-5-7-17/h3-11,13,15-16,18H,12,14H2,1-2H3,(H2,27,31)(H,28,32)(H,29,33)(H,34,35)/t15-,16-,18+/m0/s1
InChIKey: HXHLWPVBBLIGJV-XYJFISCASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)C(N)=O
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(no1)c2ccccc2)CP(=O)(c3ccc(cc3)Br)O
CACTVS 3.370C[CH](NC(=O)[CH](C)NC(=O)[CH](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3)C(N)=O
ACDLabs 12.01O=C(N)C(NC(=O)C(NC(=O)C(CP(=O)(O)c1ccc(Br)cc1)Cc3onc(c2ccccc2)c3)C)C
OpenEye OEToolkits 1.7.6CC(C(=O)N)NC(=O)C(C)NC(=O)C(Cc1cc(no1)c2ccccc2)CP(=O)(c3ccc(cc3)Br)O
Name:N-{(2S)-3-[(R)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoyl}-L-alanyl-L-alaninamid e;
RXP470C
ChEMBL: CHEMBL2316258
ZINC: ZINC000095595905
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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