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BioLiP

PDB CCD ID: PPX
Number of entries in BioLiP: 1
Chemical formula: C21 H27 N5 O2
InChI: InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1
InChIKey: GEIDRYBJURDUSW-MOPGFXCFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCNc3ccncc3)N
CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCNc3ccncc3
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCNc3ccncc3
ACDLabs 12.01O=C(NCCNc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
OpenEye OEToolkits 1.7.0c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCCNc3ccncc3)N
Name:[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE
ChEMBL: CHEMBL65273
DrugBank: DB08422
ZINC: ZINC000003871334
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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