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BioLiP

PDB CCD ID: S91
Number of entries in BioLiP: 2
Chemical formula: C20 H19 N5 O3
InChI: InChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
InChIKey: PAIQRYUOBBCBSE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)O)C(=O)N
ACDLabs 10.04O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)Nc3cc(ccc3)C
CACTVS 3.341Cc1cccc(Nc2nc(Nc3ccc(CC(O)=O)cc3)ncc2C(N)=O)c1
Name:[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID;
(4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID
DrugBank: DB08513
ZINC: ZINC000039018730
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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