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BioLiP Library

PDB CCD ID: C7T
Number of entries in BioLiP: 2
Chemical formula: C27 H27 Cl N4 O4
InChI: InChI=1S/C27H27ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h1-6,11,13,19,22,30H,7-10,12,14-15H2,(H,31,33)(H,32,34)/b2-1+/t22-/m0/s1
InChIKey: GIZLJBNLBSDHDB-BIWRPXHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1C[C@H](NC(=O)c3cc(ccc3OC/C=C/CO2)C4CNC4)C(=O)NC5(CC5)C#N)Cl
OpenEye OEToolkits 2.0.6c1cc2c(cc1CC(NC(=O)c3cc(ccc3OCC=CCO2)C4CNC4)C(=O)NC5(CC5)C#N)Cl
CACTVS 3.385Clc1cc2C[CH](NC(=O)c3cc(ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N
CACTVS 3.385Clc1cc2C[C@H](NC(=O)c3cc(ccc3OC\C=C\COc1cc2)C4CNC4)C(=O)NC5(CC5)C#N
Name:(3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
ChEMBL: CHEMBL4107237
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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