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BioLiP

PDB CCD ID: DQ7
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N O2
InChI: InChI=1S/C24H25NO2/c1-18-9-8-14-21(17-18)24(16-15-22(25)23(26)27,19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,17,22H,15-16,25H2,1H3,(H,26,27)/t22-/m1/s1
InChIKey: JXIGVUPYYZGRRZ-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(c1)C(CC[C@@H](N)C(O)=O)(c2ccccc2)c3ccccc3
OpenEye OEToolkits 1.9.2Cc1cccc(c1)C(CC[C@H](C(=O)O)N)(c2ccccc2)c3ccccc3
ACDLabs 12.01O=C(O)C(N)CCC(c1ccccc1)(c2ccccc2)c3cccc(c3)C
OpenEye OEToolkits 1.9.2Cc1cccc(c1)C(CCC(C(=O)O)N)(c2ccccc2)c3ccccc3
CACTVS 3.385Cc1cccc(c1)C(CC[CH](N)C(O)=O)(c2ccccc2)c3ccccc3
Name:(2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID
ChEMBL: CHEMBL2022996
ZINC: ZINC000084632745
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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