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BioLiP

PDB CCD ID: 4P7
Number of entries in BioLiP: 11
Chemical formula: C15 H15 N3
InChI: InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+
InChIKey: LCDAAPCYCXHGRV-UKTHLTGXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C1CN=C(C(C1)=Cc2c[nH]cc2)c3cccnc3
ACDLabs 12.01c1cc(cnc1)C=3\C(=C\c2ccnc2)CCCN=3
OpenEye OEToolkits 1.9.2c1cc(cnc1)C2=NCCCC2=Cc3cc[nH]c3
OpenEye OEToolkits 1.9.2c1cc(cnc1)C\2=NCCC/C2=C\c3cc[nH]c3
CACTVS 3.385C1CN=C(\C(C1)=C\c2c[nH]cc2)c3cccnc3
Name:(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine;
3-pyrrolylmethylene anabaseine
ChEMBL: CHEMBL507147
ZINC: ZINC000040977641
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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