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BioLiP

PDB CCD ID: 23M
Number of entries in BioLiP: 1
Chemical formula: C16 H15 N3
InChI: InChI=1S/C16H15N3/c1-10-3-2-4-11(7-10)15-9-13-8-12(16(17)18)5-6-14(13)19-15/h2-9,19H,1H3,(H3,17,18)
InChIKey: KJUSXMYSVXZFDJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2c(c1)cc([nH]2)c3cccc(c3)C)N
ACDLabs 10.04[N@H]=C(c1cc2c(cc1)nc(c2)c3cccc(c3)C)N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1ccc2c(c1)cc([nH]2)c3cccc(c3)C)/N
CACTVS 3.341Cc1cccc(c1)c2[nH]c3ccc(cc3c2)C(N)=N
Name:2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE
DrugBank: DB06923
ZINC: ZINC000024802816
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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