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BioLiP

PDB CCD ID: S27
Number of entries in BioLiP: 1
Chemical formula: C20 H27 N2 O3 P
InChI: InChI=1S/C20H27N2O3P/c1-16(2)14-19(20(23)21-24)22(15-17-10-6-4-7-11-17)26(3,25)18-12-8-5-9-13-18/h4-13,16,19,24H,14-15H2,1-3H3,(H,21,23)/t19-,26-/m1/s1
InChIKey: KGUVBHLPMGERAT-NIYFSFCBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[C@@H](N(Cc1ccccc1)[P@](C)(=O)c2ccccc2)C(=O)NO
CACTVS 3.341CC(C)C[CH](N(Cc1ccccc1)[P](C)(=O)c2ccccc2)C(=O)NO
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)NO)N(Cc1ccccc1)P(=O)(C)c2ccccc2
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C(=O)NO)[N@@](Cc1ccccc1)[P@@](=O)(C)c2ccccc2
ACDLabs 10.04O=C(NO)C(N(P(=O)(c1ccccc1)C)Cc2ccccc2)CC(C)C
Name:N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-4-YL-N]-BENZYL-P-[PHENYL]-P-[METHYL]PHOSPHINAMID
ChEMBL: CHEMBL176602
DrugBank: DB08507
ZINC: ZINC000001489206
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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