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BioLiP

PDB CCD ID: CGQ
Number of entries in BioLiP: 4
Chemical formula: C17 H22 N9
InChI: InChI=1S/C17H19N9/c18-15(19)13-5-1-3-11(7-13)9-23-25-17(22)26-24-10-12-4-2-6-14(8-12)16(20)21/h1-10H,(H3,18,19)(H3,20,21)(H3,22,25,26)/p+3/b23-9+,24-10+
InChIKey: NSHBIZYDZBQOQB-WDBPGAOMSA-Q
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=[NH2+])c1cccc(\C=N\NC(N)=[NH+]\N=C\c2cccc(c2)C(N)=[NH2+])c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=[NH2+])N)C=NNC(=[NH+]N=Cc2cccc(c2)C(=[NH2+])N)N
CACTVS 3.341NC(=[NH2+])c1cccc(C=NNC(N)=[NH+]N=Cc2cccc(c2)C(N)=[NH2+])c1
OpenEye OEToolkits 1.5.0c1cc(cc(c1)C(=[NH2+])N)\C=N\N/C(=[NH+]/N=C/c2cccc(c2)C(=[NH2+])N)/N
ACDLabs 10.04N(\[NH+]=C(/N)N/N=C/c1cccc(C(=[NH2+])\N)c1)=C/c2cccc(\C(=[NH2+])N)c2
Name:3-[C-[N'-(3-CARBAMIMIDOYL-BENZYLIDENIUM)-HYDRAZINO]-[[AMINOMETHYLIDENE]AMINIUM]-IMINOMETHYL]-BENZAMIDINIUM;
CGP40215A;
BIS[[3-(AMINOIMINOMETHYL)PHENYL]METHYLENE] CARBONIMIDIC DIHYDRAZIDE
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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