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BioLiP Library

PDB CCD ID: M05
Number of entries in BioLiP: 7
Chemical formula: C18 H21 Cl N5
InChI: InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)11-18(20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17/h1-5,8,12H,6-7,9-11,20H2,(H,21,22,23)/p+1
InChIKey: RZIDZIGAXXNODG-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
ACDLabs 10.04Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)[NH3+]
CACTVS 3.341[NH3+]C1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)[NH3+])Cl
Name:4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
DrugBank: DB08150

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)(download the PDF file).
  • 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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