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BioLiP

PDB CCD ID: A1BEF
Number of entries in BioLiP: 1
Chemical formula: C29 H34 N6 O
InChI: InChI=1S/C29H34N6O/c1-19-10-11-23(35-13-12-33(4)20(2)17-35)14-25(19)29(36)31-21(3)26-15-28(22-16-30-34(5)18-22)32-27-9-7-6-8-24(26)27/h6-11,14-16,18,20-21H,12-13,17H2,1-5H3,(H,31,36)
InChIKey: AHNRNMCZXNKZFI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1CN(CCN1C)c2ccc(C)c(c2)C(=O)N[CH](C)c3cc(nc4ccccc34)c5cnn(C)c5
ACDLabs 14.52Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC(C)N(C)CC1
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CCN(C(C5)C)C
OpenEye OEToolkits 3.1.0.0Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn(c4)C)N5CCN([C@@H](C5)C)C
CACTVS 3.385C[C@@H]1CN(CCN1C)c2ccc(C)c(c2)C(=O)N[C@H](C)c3cc(nc4ccccc34)c5cnn(C)c5
Name:5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
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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