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BioLiP

PDB CCD ID: X58
Number of entries in BioLiP: 1
Chemical formula: C22 H30 N6 O2
InChI: InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m0/s1
InChIKey: OVDMCYNLHNMECD-AVRDEDQJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC[CH]4O)nc12
CACTVS 3.385CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@]4(O)CCNC[C@@H]4O)nc12
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NCC4(CCNCC4O)O
OpenEye OEToolkits 2.0.7CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC[C@]4(CCNC[C@@H]4O)O
Name:(3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
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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