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BioLiP

PDB CCD ID: LTY
Number of entries in BioLiP: 4
Chemical formula: C22 H23 N7 O
InChI: InChI=1S/C22H23N7O/c23-13-15-4-9-28(10-5-15)20-12-18-16(3-1-6-24-18)11-19(20)27-22(30)17-14-26-29-8-2-7-25-21(17)29/h1-3,6-8,11-12,14-15H,4-5,9-10,13,23H2,(H,27,30)
InChIKey: BFBOXYLGKAPSFY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCC1CCN(CC1)c2cc3ncccc3cc2NC(=O)c4cnn5cccnc45
ACDLabs 12.01c4c(NC(c1c2n(nc1)cccn2)=O)c(N3CCC(CC3)CN)cc5c4cccn5
OpenEye OEToolkits 2.0.7c1cc2cc(c(cc2nc1)N3CCC(CC3)CN)NC(=O)c4cnn5c4nccc5
Name:N-{7-[4-(aminomethyl)piperidin-1-yl]quinolin-6-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
ChEMBL: CHEMBL3950656
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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