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BioLiP

PDB CCD ID: FWX
Number of entries in BioLiP: 1
Chemical formula: C22 H29 N5 O2
InChI: InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26)
InChIKey: BXJNYBTXBRHAEU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNc1nc2c(c(n1)C(=O)N)CN(CC2)C(=O)CCc3ccc(cc3)C(C)C
CACTVS 3.385CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C
Name:2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide
ChEMBL: CHEMBL2331646
ZINC: ZINC000095588443
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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