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BioLiP

PDB CCD ID: JDS
Number of entries in BioLiP: 2
Chemical formula: C23 H25 Cl N4 O2
InChI: InChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/b26-14-
InChIKey: AEGVBHAVNJPGMI-WGARJPEWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
CACTVS 3.385O\N=C/c1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)/C=N\O)O
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O
Name:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
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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