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BioLiP

PDB CCD ID: NM4
Number of entries in BioLiP: 2
Chemical formula: C25 H26 Cl N5 O2
InChI: InChI=1S/C25H26ClN5O2/c1-32-23-13-24(33-2)21(26)12-20(23)22-16-31-10-6-19(11-25(31)29-22)30-9-5-18(15-30)28-14-17-3-7-27-8-4-17/h3-4,6-8,10-13,16,18,28H,5,9,14-15H2,1-2H3/t18-/m0/s1
InChIKey: YDTCRGKEOJGNHD-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5
ACDLabs 12.01c1(OC)cc(OC)c(cc1Cl)c5nc4cc(N3CCC(NCc2ccncc2)C3)ccn4c5
OpenEye OEToolkits 2.0.7COc1cc(c(cc1c2cn3ccc(cc3n2)N4CCC(C4)NCc5ccncc5)Cl)OC
CACTVS 3.385COc1cc(OC)c(cc1Cl)c2cn3ccc(cc3n2)N4CC[CH](C4)NCc5ccncc5
OpenEye OEToolkits 2.0.7COc1cc(c(cc1c2cn3ccc(cc3n2)N4CC[C@@H](C4)NCc5ccncc5)Cl)OC
Name:(3S)-1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]-N-[(pyridin-4-yl)methyl]pyrrolidin-3-amine
ChEMBL: CHEMBL4579951
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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