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BioLiP

PDB CCD ID: 02P
Number of entries in BioLiP: 1
Chemical formula: C21 H26 Cl N4 O2
InChI: InChI=1S/C21H25ClN4O2/c1-25-11-9-16(22)13-17(25)14-24-20(27)19-8-5-10-26(19)21(28)18(23)12-15-6-3-2-4-7-15/h2-4,6-7,9,11,13,18-19H,5,8,10,12,14,23H2,1H3/p+1/t18-,19+/m1/s1
InChIKey: BNDOLKJAONQVEV-MOPGFXCFSA-O
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1[n+](ccc(Cl)c1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
OpenEye OEToolkits 1.7.0C[n+]1ccc(cc1CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N)Cl
CACTVS 3.370C[n+]1ccc(Cl)cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3
OpenEye OEToolkits 1.7.0C[n+]1ccc(cc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N)Cl
CACTVS 3.370C[n+]1ccc(Cl)cc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3
Name:D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-2-yl)methyl]-L-prolinamide
ZINC: ZINC000095920603
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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