SEQ2FUN

BioLiP

PDB CCD ID: 235
Number of entries in BioLiP: 3
Chemical formula: C20 H27 N2 O6 P S
InChI: InChI=1S/C20H27N2O6PS/c1-14(2)19(22-30(27,28)17-9-4-3-5-10-17)29(25,26)13-18(20(23)24)16-8-6-7-15(11-16)12-21/h3-11,14,18-19,22H,12-13,21H2,1-2H3,(H,23,24)(H,25,26)/t18-,19+/m0/s1
InChIKey: FNZHLCNFXRRIIC-RBUKOAKNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@H](NS(=O)(=O)c1ccccc1)[P@@](=O)(C[C@@H](c2cccc(c2)CN)C(=O)O)O
CACTVS 3.341CC(C)[CH](N[S](=O)(=O)c1ccccc1)[P](O)(=O)C[CH](C(O)=O)c2cccc(CN)c2
CACTVS 3.341CC(C)[C@H](N[S](=O)(=O)c1ccccc1)[P@@](O)(=O)C[C@H](C(O)=O)c2cccc(CN)c2
OpenEye OEToolkits 1.5.0CC(C)C(NS(=O)(=O)c1ccccc1)P(=O)(CC(c2cccc(c2)CN)C(=O)O)O
ACDLabs 10.04O=S(=O)(c1ccccc1)NC(C(C)C)P(=O)(O)CC(c2cccc(c2)CN)C(=O)O
Name:(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-[(R)-HYDROXY{(1R)-2-METHYL-1-[(PHENYLSULFONYL)AMINO]PROPYL}PHOSPHORYL]PROPANOIC ACID
DrugBank: DB06921
ZINC: ZINC000016052381
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).