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BioLiP

PDB CCD ID: 985
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N4 O2
InChI: InChI=1S/C19H22N4O2/c1-22-8-3-9-23(11-10-22)18-14-20-13-17(21-18)16-5-2-4-15(12-16)6-7-19(24)25/h2,4-7,12-14H,3,8-11H2,1H3,(H,24,25)/b7-6+
InChIKey: DTBFDAJNODVUMF-VOTSOKGWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CN1CCCN(CC1)c2cncc(n2)c3cccc(\C=C\C(O)=O)c3
CACTVS 3.341CN1CCCN(CC1)c2cncc(n2)c3cccc(C=CC(O)=O)c3
OpenEye OEToolkits 1.5.0CN1CCCN(CC1)c2cncc(n2)c3cccc(c3)C=CC(=O)O
OpenEye OEToolkits 1.5.0C[N@]1CCCN(CC1)c2cncc(n2)c3cccc(c3)\C=C\C(=O)O
ACDLabs 10.04O=C(O)\C=C\c1cccc(c1)c3nc(N2CCCN(C)CC2)cnc3
Name:(2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid
ChEMBL: CHEMBL493937
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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