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BioLiP

PDB CCD ID: KHI
Number of entries in BioLiP: 4
Chemical formula: C21 H24 Cl N5
InChI: InChI=1S/C21H24ClN5/c1-26(2)21-17-13-16(22)7-8-18(17)24-19(25-21)9-6-15-10-12-27(14-15)20-5-3-4-11-23-20/h3-5,7-8,11,13,15H,6,9-10,12,14H2,1-2H3
InChIKey: CIILBFUZQKWWFQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)c1c2cc(ccc2nc(n1)CCC3CCN(C3)c4ccccn4)Cl
OpenEye OEToolkits 2.0.7CN(C)c1c2cc(ccc2nc(n1)CC[C@H]3CCN(C3)c4ccccn4)Cl
ACDLabs 12.01CN(C)c1nc(nc2ccc(Cl)cc21)CCC1CCN(C1)c1ncccc1
CACTVS 3.385CN(C)c1nc(CC[CH]2CCN(C2)c3ccccn3)nc4ccc(Cl)cc14
CACTVS 3.385CN(C)c1nc(CC[C@H]2CCN(C2)c3ccccn3)nc4ccc(Cl)cc14
Name:6-chloro-N,N-dimethyl-2-{2-[(3S)-1-(pyridin-2-yl)pyrrolidin-3-yl]ethyl}quinazolin-4-amine
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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