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BioLiP

PDB CCD ID: D2J
Number of entries in BioLiP: 1
Chemical formula: C22 H27 N5 O4
InChI: InChI=1S/C22H27N5O4/c1-13-15(12-25-21-19(13)20(23)26-22(24)27-21)10-14-11-16(7-8-17(14)30-2)31-9-5-3-4-6-18(28)29/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
InChIKey: MMMXXNOXIQPQHJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COc1ccc(OCCCCCC(O)=O)cc1Cc2cnc3nc(N)nc(N)c3c2C
ACDLabs 12.01O=C(O)CCCCCOc1cc(c(OC)cc1)Cc2c(c3c(nc2)nc(nc3N)N)C
OpenEye OEToolkits 1.7.0Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCCCCC(=O)O
Name:6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid
ChEMBL: CHEMBL188540
ZINC: ZINC000013646368
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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