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BioLiP

PDB CCD ID: BJG
Number of entries in BioLiP: 1
Chemical formula: C28 H30 Cl N7 O
InChI: InChI=1S/C28H30ClN7O/c1-18-4-5-19(29)16-22(18)26-23(27(30)37)17-25(35(26)3)24-10-11-31-28(33-24)32-20-6-8-21(9-7-20)36-14-12-34(2)13-15-36/h4-11,16-17H,12-15H2,1-3H3,(H2,30,37)(H,31,32,33)
InChIKey: GTPKZTQLTICGMS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1cc(c(cc1)C)c2c(C(=O)N)cc(n2C)c3nc(ncc3)Nc4ccc(cc4)N5CCN(C)CC5
CACTVS 3.385CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4cc(C(N)=O)c(n4C)c5cc(Cl)ccc5C)cc2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1c2c(cc(n2C)c3ccnc(n3)Nc4ccc(cc4)N5CCN(CC5)C)C(=O)N)Cl
Name:2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
ChEMBL: CHEMBL3330121
ZINC: ZINC000098208701
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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