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BioLiP

PDB CCD ID: SGG
Number of entries in BioLiP: 3
Chemical formula: C18 H22 Cl2 N O3 P
InChI: InChI=1S/C18H22Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-9,13,16,21-22H,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
InChIKey: ZODSPDOOCZZEIM-BBRMVZONSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc(c(c1)Cl)Cl)NCC(CP(=O)(Cc2ccccc2)O)O
CACTVS 3.385C[C@H](NC[C@H](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(Cc2ccccc2)O)O
CACTVS 3.385C[CH](NC[CH](O)C[P](O)(=O)Cc1ccccc1)c2ccc(Cl)c(Cl)c2
Name:[(2~{S})-3-[[(1~{S})-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxidanyl-propyl]-(phenylmethyl)phosphinic acid
ChEMBL: CHEMBL455185
ZINC: ZINC000031393671
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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