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BioLiP

PDB CCD ID: 06P
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N4 O2
InChI: InChI=1S/C21H26N4O2/c1-24-12-9-17(10-13-24)15-23-20(26)19-8-5-11-25(19)21(27)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18-19H,5,8,11,14-15,22H2,1H3/p+1/t18-,19+/m1/s1
InChIKey: XPNLMZJVXKGMFM-MOPGFXCFSA-O
SMILES:
SoftwareSMILES
CACTVS 3.370C[n+]1ccc(CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3)cc1
CACTVS 3.370C[n+]1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3)cc1
ACDLabs 12.01O=C(NCc1cc[n+](cc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
OpenEye OEToolkits 1.7.0C[n+]1ccc(cc1)CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
OpenEye OEToolkits 1.7.0C[n+]1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
Name:D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide
ZINC: ZINC000095920602
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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