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BioLiP Library

PDB CCD ID: 606
Number of entries in BioLiP: 3
Chemical formula: C19 H24 N3 O4 P
InChI: InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1
InChIKey: HFRHWTYCVGKGIE-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/N)\Nc1cccc(c1)[C@H](C[P@](=O)(CCCc2ccccc2)O)C(=O)O
ACDLabs 10.04O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CP(=O)(O)CCCc2ccccc2
OpenEye OEToolkits 1.5.0[H]N=C(N)Nc1cccc(c1)C(CP(=O)(CCCc2ccccc2)O)C(=O)O
CACTVS 3.341NC(=N)Nc1cccc(c1)[CH](C[P](O)(=O)CCCc2ccccc2)C(O)=O
CACTVS 3.341NC(=N)Nc1cccc(c1)[C@H](C[P@](O)(=O)CCCc2ccccc2)C(O)=O
Name:(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID
ZINC: ZINC000016052373
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)(download the PDF file).
  • 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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