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BioLiP

PDB CCD ID: 14E
Number of entries in BioLiP: 0
Chemical formula: C19 H17 Br N O5 P
InChI: InChI=1S/C19H17BrNO5P/c20-15-6-8-17(9-7-15)27(24,25)12-14(19(22)23)10-16-11-18(21-26-16)13-4-2-1-3-5-13/h1-9,11,14H,10,12H2,(H,22,23)(H,24,25)/t14-/m1/s1
InChIKey: YMPWYPMPNHEEBQ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)CC(CP(=O)(c3ccc(cc3)Br)O)C(=O)O
CACTVS 3.370OC(=O)[C@H](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
CACTVS 3.370OC(=O)[CH](Cc1onc(c1)c2ccccc2)C[P](O)(=O)c3ccc(Br)cc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(on2)C[C@H](CP(=O)(c3ccc(cc3)Br)O)C(=O)O
ACDLabs 12.01Brc1ccc(cc1)P(=O)(O)CC(C(=O)O)Cc3onc(c2ccccc2)c3
Name:(2S)-3-[(S)-(4-bromophenyl)(hydroxy)phosphoryl]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanoic acid
ZINC: ZINC000098207919
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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