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BioLiP

PDB CCD ID: 059
Number of entries in BioLiP: 1
Chemical formula: C22 H31 N2 O6 P S
InChI: InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1
InChIKey: CTQDLSDUHUFBQW-LEWJYISDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)[C@H](N[S](=O)(=O)CCc1ccccc1)[P@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2
OpenEye OEToolkits 1.5.0CC(C)[C@H](NS(=O)(=O)CCc1ccccc1)[P@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O
ACDLabs 10.04O=S(=O)(NC(C(C)C)P(=O)(O)CC(c1cccc(c1)CN)C(=O)O)CCc2ccccc2
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)CCc1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2
OpenEye OEToolkits 1.5.0CC(C)C(NS(=O)(=O)CCc1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O
Name:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID
DrugBank: DB06835
ZINC: ZINC000016052379
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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