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BioLiP

PDB CCD ID: IXH
Number of entries in BioLiP: 1
Chemical formula: C29 H31 N7 O2
InChI: InChI=1S/C29H31N7O2/c1-17-14-35(15-18(2)32-17)22-10-7-21(8-11-22)33-29-31-13-24-26(37)25(27(30)38)16-36(28(24)34-29)23-9-6-19-4-3-5-20(19)12-23/h6-13,16-18,32H,3-5,14-15H2,1-2H3,(H2,30,38)(H,31,33,34)/t17-,18+
InChIKey: AHBSXTVFKVCNCE-HDICACEKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CN(CC(N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6
CACTVS 3.341C[C@H]1CN(C[C@@H](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2
ACDLabs 10.04O=C(N)C4=CN(c1cc2c(cc1)CCC2)c3nc(ncc3C4=O)Nc5ccc(cc5)N6CC(NC(C6)C)C
CACTVS 3.341C[CH]1CN(C[CH](C)N1)c2ccc(Nc3ncc4C(=O)C(=CN(c5ccc6CCCc6c5)c4n3)C(N)=O)cc2
OpenEye OEToolkits 1.5.0C[C@H]1CN(C[C@H](N1)C)c2ccc(cc2)Nc3ncc4c(n3)N(C=C(C4=O)C(=O)N)c5ccc6c(c5)CCC6
Name:8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl}amino)-5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
ZINC: ZINC000016052775
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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