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BioLiP

PDB CCD ID: FJN
Number of entries in BioLiP: 2
Chemical formula: C38 H45 N10 O2
InChI: InChI=1S/C38H44N10O2/c1-46(23-26-24-47(45-44-26)20-18-40-36-27-9-2-4-12-30(27)41-31-13-5-3-10-28(31)36)22-25-16-17-39-34(21-25)43-38(50)42-32-14-8-11-29-35(32)33-15-6-7-19-48(33)37(29)49/h2,4,8-9,11-12,14,16-17,21,24,28,31,33,40H,3,5-7,10,13,15,18-20,22-23H2,1H3,(H2,39,42,43,50)/p+1/t28?,31?,33-/m0/s1
InChIKey: FYSUEOXLAVKQLL-YVNFUZJASA-O
SMILES:
SoftwareSMILES
CACTVS 3.385C[NH+](Cc1ccnc(NC(=O)Nc2cccc3C(=O)N4CCCC[C@H]4c23)c1)Cc5cn(CCNC6=C7C=CC=CC7=N[C@@H]8CCCC[C@H]68)nn5
OpenEye OEToolkits 2.0.6C[NH+](Cc1ccnc(c1)NC(=O)Nc2cccc3c2[C@@H]4CCCCN4C3=O)Cc5cn(nn5)CCNC6=C7C=CC=CC7=NC8C6CCCC8
OpenEye OEToolkits 2.0.6C[NH+](Cc1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCCN4C3=O)Cc5cn(nn5)CCNC6=C7C=CC=CC7=NC8C6CCCC8
CACTVS 3.385C[NH+](Cc1ccnc(NC(=O)Nc2cccc3C(=O)N4CCCC[CH]4c23)c1)Cc5cn(CCNC6=C7C=CC=CC7=N[CH]8CCCC[CH]68)nn5
Name:[1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-methyl-azanium
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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