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BioLiP

PDB CCD ID: 379
Number of entries in BioLiP: 1
Chemical formula: C18 H23 N2 O4 P
InChI: InChI=1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24)/t16-,17-/m1/s1
InChIKey: LWRKOPLMYMXZKW-IAGOWNOFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@H](CP(=O)([C@H](CCc2cccnc2)N)O)C(=O)O
CACTVS 3.385N[CH](CCc1cccnc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O
CACTVS 3.385N[C@@H](CCc1cccnc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O
ACDLabs 12.01O=C(O)C(Cc1ccccc1)CP(=O)(O)C(N)CCc2cccnc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(CP(=O)(C(CCc2cccnc2)N)O)C(=O)O
Name:3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid
ZINC: ZINC000098208400
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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