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BioLiP

PDB CCD ID: I74
Number of entries in BioLiP: 6
Chemical formula: C22 H30 N6 O
InChI: InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
InChIKey: YCVGLKWJKIKVBI-MJGOQNOKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]4CCNC[C@@H]4O)nc12
ACDLabs 12.01n2c(cc(NCc1ccccc1)n3ncc(c23)C(C)C)NCC4CCNCC4O
OpenEye OEToolkits 1.9.2CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NCC4CCNCC4O
OpenEye OEToolkits 1.9.2CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC[C@H]4CCNC[C@@H]4O
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(NC[CH]4CCNC[CH]4O)nc12
Name:(3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
ChEMBL: CHEMBL4297488
DrugBank: DB16061
ZINC: ZINC000584905775
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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