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BioLiP Library

PDB CCD ID: C0Q
Number of entries in BioLiP: 1
Chemical formula: C21 H25 Cl N6 O3
InChI: InChI=1S/C21H25ClN6O3/c1-27-18(29)3-2-13-8-14-9-17(19(13)27)31-7-6-30-12-15-10-23-4-5-28(15)21-24-11-16(22)20(25-14)26-21/h8-9,11,15,23H,2-7,10,12H2,1H3,(H,24,25,26)/t15-/m1/s1
InChIKey: HEBYPYJZLRAGKE-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[CH]5COCCOc(c3)c12
OpenEye OEToolkits 2.0.6CN1c2c(cc3cc2OCCOCC4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O
OpenEye OEToolkits 2.0.6CN1c2c(cc3cc2OCCOC[C@H]4CNCCN4c5ncc(c(n5)N3)Cl)CCC1=O
CACTVS 3.385CN1C(=O)CCc2cc3Nc4nc(ncc4Cl)N5CCNC[C@@H]5COCCOc(c3)c12
Name:anilinopyrimidine ligand
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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