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BioLiP

PDB CCD ID: 3DZ
Number of entries in BioLiP: 2
Chemical formula: C20 H27 N2 O4 P
InChI: InChI=1S/C20H27N2O4P/c21-13-17-8-4-7-16(11-17)12-18(20(23)24)14-27(25,26)19(22)10-9-15-5-2-1-3-6-15/h1-8,11,18-19H,9-10,12-14,21-22H2,(H,23,24)(H,25,26)/t18-,19-/m1/s1
InChIKey: OGZYJUYHRXGJNP-RTBURBONSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(Cc1cccc(c1)CN)CP(=O)(O)C(N)CCc2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(N)P(=O)(CC(Cc2cccc(c2)CN)C(=O)O)O
CACTVS 3.385NCc1cccc(C[CH](C[P](O)(=O)[CH](N)CCc2ccccc2)C(O)=O)c1
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC[C@H](N)P(=O)(C[C@@H](Cc2cccc(c2)CN)C(=O)O)O
CACTVS 3.385NCc1cccc(C[C@H](C[P](O)(=O)[C@@H](N)CCc2ccccc2)C(O)=O)c1
Name:(2S)-2-[3-(aminomethyl)benzyl]-3-[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]propanoic acid
ZINC: ZINC000098208430
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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