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BioLiP

PDB CCD ID: 5EV
Number of entries in BioLiP: 2
Chemical formula: C26 H23 N5 O
InChI: InChI=1S/C26H23N5O/c1-18-16-19-12-13-20(29-26-28-15-14-25(27-2)30-26)17-23(19)31(18)22-10-6-7-11-24(22)32-21-8-4-3-5-9-21/h3-17H,1-2H3,(H2,27,28,29,30)
InChIKey: VTOOSSZNUMLKNN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1cc2ccc(cc2n1c3ccccc3Oc4ccccc4)Nc5nccc(n5)NC
CACTVS 3.385CNc1ccnc(Nc2ccc3cc(C)n(c4ccccc4Oc5ccccc5)c3c2)n1
ACDLabs 12.01c25c(cc(Nc1nc(ccn1)NC)cc2)n(c3c(cccc3)Oc4ccccc4)c(c5)C
Name:N~4~-methyl-N~2~-[2-methyl-1-(2-phenoxyphenyl)-1H-indol-6-yl]pyrimidine-2,4-diamine
ChEMBL: CHEMBL4577516
ZINC: ZINC000584904964
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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