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BioLiP

PDB CCD ID: B04
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N4 O2
InChI: InChI=1S/C21H26N4O2/c1-24-12-6-5-10-17(24)15-23-20(26)19-11-7-13-25(19)21(27)18(22)14-16-8-3-2-4-9-16/h2-6,8-10,12,18-19H,7,11,13-15,22H2,1H3/p+1/t18-,19+/m1/s1
InChIKey: GWFYERFSYVJQNW-MOPGFXCFSA-O
SMILES:
SoftwareSMILES
CACTVS 3.370C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3
OpenEye OEToolkits 1.7.2C[n+]1ccccc1CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
OpenEye OEToolkits 1.7.2C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
ACDLabs 12.01O=C(NCc1[n+](cccc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
CACTVS 3.370C[n+]1ccccc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3
Name:D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide
ZINC: ZINC000098208688
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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