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BioLiP

PDB CCD ID: D8P
Number of entries in BioLiP: 1
Chemical formula: C12 H19 N3 O
InChI: InChI=1S/C12H19N3O/c1-9-3-4-10-7-13-6-5-11(8-16)15(2)12(10)14-9/h3-4,11,13,16H,5-8H2,1-2H3/t11-/m0/s1
InChIKey: SQWOYWAMWYZLDY-NSHDSACASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1[CH](CO)CCNCc2ccc(C)nc12
CACTVS 3.385CN1[C@H](CO)CCNCc2ccc(C)nc12
OpenEye OEToolkits 2.0.6Cc1ccc2c(n1)N(C(CCNC2)CO)C
ACDLabs 12.01c21CNCCC(N(c1nc(cc2)C)C)CO
OpenEye OEToolkits 2.0.6Cc1ccc2c(n1)N([C@@H](CCNC2)CO)C
Name:[(2S)-1,9-dimethyl-1,2,3,4,5,6-hexahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
ZINC: ZINC000225395158
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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