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BioLiP

PDB CCD ID: 70D
Number of entries in BioLiP: 1
Chemical formula: C35 H36 F N5 O5
InChI: InChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1
InChIKey: PROYMPSAMYSXNO-WENCNXQZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCC6)C(O)=O
ACDLabs 12.01C2(C(c4ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C3(CCC3)C(O)=O)=O)c(c4)C)Nc5cc6c(cc5)c(ncc6F)N)=O
CACTVS 3.385C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCC6)C(O)=O
OpenEye OEToolkits 2.0.5Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCC6)C(=O)O)C
OpenEye OEToolkits 2.0.5Cc1cc2ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCC6)C(=O)O)C
Name:1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid
ChEMBL: CHEMBL3900166
ZINC: ZINC000584905119
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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