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BioLiP

PDB CCD ID: 12C
Number of entries in BioLiP: 1
Chemical formula: C23 H22 Cl N5 O
InChI: InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1
InChIKey: MOVBBVMDHIRCTG-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Clc1ccc2NC(=O)C(=C(N[C@@H]3CN4CCC3CC4)c2c1)c5[nH]c6ccccc6n5
ACDLabs 10.04Clc1ccc6c(c1)C(NC3C2CCN(CC2)C3)=C(c4nc5ccccc5n4)C(=O)N6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)C3=C(c4cc(ccc4NC3=O)Cl)N[C@@H]5CN6CCC5CC6
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)C3=C(c4cc(ccc4NC3=O)Cl)NC5CN6CCC5CC6
CACTVS 3.341Clc1ccc2NC(=O)C(=C(N[CH]3CN4CCC3CC4)c2c1)c5[nH]c6ccccc6n5
Name:4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE
ChEMBL: CHEMBL377312
DrugBank: DB06852
ZINC: ZINC000033295958
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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