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BioLiP

PDB CCD ID: VVQ
Number of entries in BioLiP: 1
Chemical formula: C16 H14 Cl N5 O
InChI: InChI=1S/C16H14ClN5O/c1-8-2-3-9(17)6-10(8)14-11(15(18)23)7-13(21-14)12-4-5-20-16(19)22-12/h2-7,21H,1H3,(H2,18,23)(H2,19,20,22)
InChIKey: DQDASFFHMDSYAZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(Cl)cc1c2[nH]c(cc2C(N)=O)c3ccnc(N)n3
OpenEye OEToolkits 1.7.6Cc1ccc(cc1c2c(cc([nH]2)c3ccnc(n3)N)C(=O)N)Cl
ACDLabs 12.01Clc3ccc(c(c2c(cc(c1nc(ncc1)N)n2)C(=O)N)c3)C
Name:5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
ChEMBL: CHEMBL3330104
ZINC: ZINC000098209541
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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