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BioLiP

PDB CCD ID: 2BV
Number of entries in BioLiP: 3
Chemical formula: C18 H28 Cl2 N O3 P
InChI: InChI=1S/C18H28Cl2NO3P/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/h7-9,13-14,16,21-22H,2-6,10-12H2,1H3,(H,23,24)/t13-,16-/m0/s1
InChIKey: JGGVBBYJRQOPPA-BBRMVZONSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](NC[CH](O)C[P](O)(=O)CC1CCCCC1)c2ccc(Cl)c(Cl)c2
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc(c(c1)Cl)Cl)NC[C@@H](CP(=O)(CC2CCCCC2)O)O
OpenEye OEToolkits 1.7.6CC(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
ACDLabs 12.01Clc1ccc(cc1Cl)C(NCC(O)CP(=O)(O)CC2CCCCC2)C
Name:(R)-(cyclohexylmethyl)[(2S)-3-{[(1S)-1-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropyl]phosphinic acid;
CGP 54626
ChEMBL: CHEMBL1213187
ZINC: ZINC000031544793
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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