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BioLiP

PDB CCD ID: 7GV
Number of entries in BioLiP: 2
Chemical formula: C18 H26 N6 O
InChI: InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1
InChIKey: RONMOMUOZGIDET-HIFRSBDPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCCC4
ACDLabs 12.01C3CC(C(N(C)c2c1c(ncc1)ncn2)CN3C(=O)N4CCCC4)C
CACTVS 3.385C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CCCC4
OpenEye OEToolkits 2.0.6C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCCC4
CACTVS 3.385C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CCCC4
Name:{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone
ChEMBL: CHEMBL4068357
ZINC: ZINC000003965914
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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