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BioLiP

PDB CCD ID: BIR
Number of entries in BioLiP: 2
Chemical formula: C21 H27 N2 O5 P
InChI: InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1
InChIKey: CWJPVKSBGVPXRD-QMTMVMCOSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)C(CP(=O)(O)C(N)C)Cc1ccc(cc1)c2ccccc2)C
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)c2ccccc2)CP(=O)(C(C)N)O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)C[P@@](=O)([C@H](C)N)O
CACTVS 3.341C[C@H](N)[P@](O)(=O)C[C@@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H](C)C(O)=O
CACTVS 3.341C[CH](N)[P](O)(=O)C[CH](Cc1ccc(cc1)c2ccccc2)C(=O)N[CH](C)C(O)=O
Name:N-[3-[(1-AMINOETHYL)(HYDROXY)PHOSPHORYL]-2-(1,1'-BIPHENYL-4-YLMETHYL)PROPANOYL]ALANINE
DrugBank: DB02062
ZINC: ZINC000012080871
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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