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BioLiP

PDB CCD ID: M04
Number of entries in BioLiP: 1
Chemical formula: C19 H22 Cl N5
InChI: InChI=1S/C19H22ClN5/c20-15-3-1-14(2-4-15)11-19(12-21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24)
InChIKey: KCWPSUKJCKZEAO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCC1(CCN(CC1)c2ncnc3[nH]ccc23)Cc4ccc(Cl)cc4
ACDLabs 10.04Clc1ccc(cc1)CC4(CCN(c2ncnc3c2ccn3)CC4)CN
OpenEye OEToolkits 1.5.0c1cc(ccc1CC2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
Name:1-[4-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
ChEMBL: CHEMBL260000
DrugBank: DB08149
ZINC: ZINC000016052628
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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