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BioLiP

PDB CCD ID: 7IZ
Number of entries in BioLiP: 1
Chemical formula: C27 H28 Cl F N6 O
InChI: InChI=1S/C27H28ClFN6O/c1-34-12-4-7-18(34)16-36-27-32-25-20(26(33-27)35-13-10-30-11-14-35)15-31-24(23(25)29)19-8-2-5-17-6-3-9-21(28)22(17)19/h2-3,5-6,8-9,15,18,30H,4,7,10-14,16H2,1H3/t18-/m0/s1
InChIKey: WKMGAJNNGSJEEA-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCCC1COc2nc3c(cnc(c3F)c4cccc5c4c(ccc5)Cl)c(n2)N6CCNCC6
CACTVS 3.385CN1CCC[C@H]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56
CACTVS 3.385CN1CCC[CH]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56
OpenEye OEToolkits 2.0.7CN1CCC[C@H]1COc2nc3c(cnc(c3F)c4cccc5c4c(ccc5)Cl)c(n2)N6CCNCC6
ACDLabs 12.01CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CCNCC1)c1cccc2cccc(Cl)c21
Name:7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
ChEMBL: CHEMBL5084171
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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