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BioLiP Library

PDB CCD ID: B03
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N4 O2
InChI: InChI=1S/C20H24N4O2/c21-17(13-15-7-2-1-3-8-15)20(26)24-12-6-10-18(24)19(25)23-14-16-9-4-5-11-22-16/h1-5,7-9,11,17-18H,6,10,12-14,21H2,(H,23,25)/t17-,18+/m1/s1
InChIKey: BUZZZPBDSHVEFR-MSOLQXFVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(NCc1ncccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3ccccn3)N
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccccn3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3)N
CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccccn3
Name:D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
ZINC: ZINC000098208687
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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