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BioLiP

PDB CCD ID: 5LK
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N6 O
InChI: InChI=1S/C23H26N6O/c1-27-9-11-28(12-10-27)18-4-2-3-17(13-18)21-15-26-29-22(24)20(14-25-23(21)29)16-5-7-19(30)8-6-16/h2-8,13-15,20,22,30H,9-12,24H2,1H3/t20-,22+/m0/s1
InChIKey: KIMZUJNGIVVWNZ-RBBKRZOGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CN1CCN(CC1)c2cccc(c2)c3cnn4[CH](N)[CH](C=Nc34)c5ccc(O)cc5
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=CC(C4N)c5ccc(cc5)O
CACTVS 3.370CN1CCN(CC1)c2cccc(c2)c3cnn4[C@@H](N)[C@@H](C=Nc34)c5ccc(O)cc5
OpenEye OEToolkits 1.7.0CN1CCN(CC1)c2cccc(c2)c3cnn4c3N=C[C@H](C4N)c5ccc(cc5)O
ACDLabs 12.01N2=CC(c1ccc(O)cc1)C(N)n3ncc(c23)c5cccc(N4CCN(C)CC4)c5
Name:4-{(6R,7R)-7-amino-3-[3-(4-methylpiperazin-1-yl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl}phenol
ZINC: ZINC000058660822
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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