SEQ2FUN

BioLiP

PDB CCD ID: QXI
Number of entries in BioLiP: 2
Chemical formula: C27 H25 Cl N6 O3
InChI: InChI=1S/C27H25ClN6O3/c1-17-25-32-30-16-33(25)9-10-34(17)24(35)13-27(8-11-37-23-7-6-19(28)12-21(23)27)26(36)31-22-15-29-14-18-4-2-3-5-20(18)22/h2-7,12,14-17H,8-11,13H2,1H3,(H,31,36)/t17-,27-/m0/s1
InChIKey: MQGPZHKWCMCBLI-SOKVYYICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1c2nncn2CCN1C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6
CACTVS 3.385C[C@@H]1N(CCn2cnnc12)C(=O)C[C@]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56
ACDLabs 12.01CC1c2nncn2CCN1C(=O)CC1(CCOc2ccc(Cl)cc21)C(=O)Nc1cncc2ccccc21
OpenEye OEToolkits 2.0.7CC1c2nncn2CCN1C(=O)CC3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6
CACTVS 3.385C[CH]1N(CCn2cnnc12)C(=O)C[C]3(CCOc4ccc(Cl)cc34)C(=O)Nc5cncc6ccccc56
Name:(4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-[(4R,8S)-8-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-2-oxoethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).