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BioLiP

PDB CCD ID: 5JT
Number of entries in BioLiP: 2
Chemical formula: C11 H15 N5
InChI: InChI=1S/C11H15N5/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6,12H2,(H,13,14,15)/t8-/m1/s1
InChIKey: RAXIOGMWIDLDQC-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[CH]1CCCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)N
ACDLabs 12.01c2nc3c(c(N1CC(CCC1)N)n2)ccn3
OpenEye OEToolkits 1.9.2c1c[nH]c2c1c(ncn2)N3CCCC(C3)N
CACTVS 3.385N[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23
Name:(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine
ChEMBL: CHEMBL4074998
ZINC: ZINC000116450181
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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