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BioLiP

PDB CCD ID: 7H4
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N5 O
InChI: InChI=1S/C15H21N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17,18,19)/t10-,11+/m0/s1
InChIKey: VCTGEVNTYUYDAZ-WDEREUQCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)N1CC(CCC1C)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 2.0.6CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2c3cc[nH]c3ncn2
CACTVS 3.385CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2ncnc3[nH]ccc23
ACDLabs 12.01n3c2c(c(NC1CCC(C)N(C(=O)CC)C1)ncn2)cc3
CACTVS 3.385CCC(=O)N1C[CH](CC[CH]1C)Nc2ncnc3[nH]ccc23
Name:1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
ZINC: ZINC000584905457
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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