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BioLiP

PDB CCD ID: 4T1
Number of entries in BioLiP: 1
Chemical formula: C28 H27 N5 O2
InChI: InChI=1S/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/m1/s1
InChIKey: LXFPTSIBSQOGTO-AREMUKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nccc2cc(N[CH]3C(=O)NCc4cccc(NC(=O)CCCc5ccc3cc5)c4)ccc12
CACTVS 3.385Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(NC(=O)CCCc5ccc3cc5)c4)ccc12
OpenEye OEToolkits 1.9.2c1cc2cc(c1)NC(=O)CCCc3ccc(cc3)C(C(=O)NC2)Nc4ccc5c(c4)ccnc5N
OpenEye OEToolkits 1.9.2c1cc2cc(c1)NC(=O)CCCc3ccc(cc3)[C@H](C(=O)NC2)Nc4ccc5c(c4)ccnc5N
ACDLabs 12.01C1(c3ccc(CCCC(Nc2cccc(CNC1=O)c2)=O)cc3)Nc5ccc4c(nccc4c5)N
Name:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
ChEMBL: CHEMBL3594305
ZINC: ZINC000143629333
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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