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BioLiP

PDB CCD ID: M03
Number of entries in BioLiP: 2
Chemical formula: C18 H20 Cl N5
InChI: InChI=1S/C18H20ClN5/c19-14-3-1-13(2-4-14)18(11-20)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)
InChIKey: QOZMRRGNAZNWDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C2(CCN(CC2)c3c4cc[nH]c4ncn3)CN)Cl
ACDLabs 10.04Clc1ccc(cc1)C4(CCN(c2ncnc3c2ccn3)CC4)CN
CACTVS 3.341NCC1(CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4
Name:1-[4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanamine
ChEMBL: CHEMBL406863
DrugBank: DB08148
ZINC: ZINC000016052627
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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