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BioLiP

PDB CCD ID: MQV
Number of entries in BioLiP: 1
Chemical formula: C23 H20 Cl N7
InChI: InChI=1S/C23H20ClN7/c24-18-5-1-4-14(12-3-2-6-27-8-12)19(18)15-7-13-9-28-23(26)30-21(13)29-22(15)31-10-16-17(11-31)20(16)25/h1-9,16-17,20H,10-11,25H2,(H2,26,28,29,30)/t16-,17+,20+
InChIKey: HVHSJCXSXVCTSR-YRWFTTLQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1[CH]2CN(C[CH]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6
CACTVS 3.385NC1[C@H]2CN(C[C@@H]12)c3nc4nc(N)ncc4cc3c5c(Cl)cccc5c6cccnc6
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4C[C@@H]5[C@H](C4)C5N)N)c6cccnc6
ACDLabs 12.01C2C1C(N)C1CN2c4nc3nc(N)ncc3cc4c5c(Cl)cccc5c6cnccc6
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)Cl)c2cc3cnc(nc3nc2N4CC5C(C4)C5N)N)c6cccnc6
Name:7-[(1R,5S,6s)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-[2-chloro-6-(pyridin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
ChEMBL: CHEMBL4453148
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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