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BioLiP

PDB CCD ID: VSA
Number of entries in BioLiP: 2
Chemical formula: C24 H24 N6 O
InChI: InChI=1S/C24H24N6O/c25-22-21-20(14-30(19-8-4-5-9-19)23(21)27-15-26-22)16-10-12-18(13-11-16)29-24(31)28-17-6-2-1-3-7-17/h1-3,6-7,10-15,19H,4-5,8-9H2,(H2,25,26,27)(H2,28,29,31)
InChIKey: WFPSCBQARGWGBI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cc(c3ccc(NC(=O)Nc4ccccc4)cc3)c12)C5CCCC5
OpenEye OEToolkits 1.7.6c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3cn(c4c3c(ncn4)N)C5CCCC5
ACDLabs 12.01O=C(Nc1ccccc1)Nc5ccc(c3c2c(ncnc2n(c3)C4CCCC4)N)cc5
Name:1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-phenylurea
ZINC: ZINC000095920873
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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