SEQ2FUN

BioLiP

PDB CCD ID: A1A1O
Number of entries in BioLiP: 6
Chemical formula: C25 H26 Cl N3 O
InChI: InChI=1S/C25H26ClN3O/c26-19-5-4-6-20-22(19)23(30)28-24-25(11-2-1-3-12-25)18-8-7-17(15-21(18)29(20)24)16-9-13-27-14-10-16/h4-8,15-16,27H,1-3,9-14H2
InChIKey: JKAGLEAKJQWJPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)Cl)C(=O)N=C3N2c4cc(ccc4C35CCCCC5)C6CCNCC6
ACDLabs 12.01Clc1cccc2c1C(=O)N=C1N2c2cc(ccc2C21CCCCC2)C1CCNCC1
CACTVS 3.385Clc1cccc2N3c4cc(ccc4C5(CCCCC5)C3=NC(=O)c12)C6CCNCC6
Name:(12'S)-4'-chloro-10'-(piperidin-4-yl)-5'H-spiro[cyclohexane-1,7'-indolo[1,2-a]quinazolin]-5'-one
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).