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BioLiP

PDB CCD ID: GZ5
Number of entries in BioLiP: 1
Chemical formula: C30 H36 Cl N5 O
InChI: InChI=1S/C30H36ClN5O/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37)/t25-/m1/s1
InChIKey: MSZVAOQNSCIOAB-RUZDIDTESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)NCCCCCCNc3c4ccc(cc4nc5c3CCCC5)Cl)N
CACTVS 3.385N[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35
OpenEye OEToolkits 2.0.6c1ccc2c(c1)c(c[nH]2)CC(C(=O)NCCCCCCNc3c4ccc(cc4nc5c3CCCC5)Cl)N
CACTVS 3.385N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35
Name:(2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
ChEMBL: CHEMBL4596195
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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