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BioLiP

PDB CCD ID: OE7
Number of entries in BioLiP: 9
Chemical formula: C21 H16 Cl N5 O4
InChI: InChI=1S/C21H16ClN5O4/c22-13-5-6-14(20(30)31)15(8-13)25-18(28)11-3-1-10(2-4-11)7-12-9-24-17-16(12)19(29)27-21(23)26-17/h1-6,8-9H,7H2,(H,25,28)(H,30,31)(H4,23,24,26,27,29)
InChIKey: OBHYLCXTIVOOGV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N=2c1ncc(c1C(=O)NC=2N)Cc3ccc(cc3)C(=O)Nc4cc(Cl)ccc4C(O)=O
CACTVS 3.385NC1=Nc2[nH]cc(Cc3ccc(cc3)C(=O)Nc4cc(Cl)ccc4C(O)=O)c2C(=O)N1
OpenEye OEToolkits 2.0.7c1cc(ccc1Cc2c[nH]c3c2C(=O)NC(=N3)N)C(=O)Nc4cc(ccc4C(=O)O)Cl
Name:2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-chlorobenzoic acid
ChEMBL: CHEMBL4591345
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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