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BioLiP

PDB CCD ID: 70A
Number of entries in BioLiP: 1
Chemical formula: C34 H35 N9 O3
InChI: InChI=1S/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/m0/s1
InChIKey: YSEANFNTDGIIGS-AFJIDDCJSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)N)=O
CACTVS 3.385C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6(CC6)c7[nH]nnn7
CACTVS 3.385C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6(CC6)c7[nH]nnn7
OpenEye OEToolkits 2.0.5Cc1cc2ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn7)C
OpenEye OEToolkits 2.0.5Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn7)C
Name:(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
ChEMBL: CHEMBL3902759
ZINC: ZINC000584905262
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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