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BioLiP

PDB CCD ID: 3LP
Number of entries in BioLiP: 2
Chemical formula: C22 H32 N2 O
InChI: InChI=1S/C22H32N2O/c1-16-11-12-22-20(13-16)19-9-5-6-10-21(19)24(22)15-18(25)14-23-17-7-3-2-4-8-17/h11-13,17-18,23,25H,2-10,14-15H2,1H3/t18-/m0/s1
InChIKey: AXYFCRIRLKSCRR-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341Cc1ccc2n(C[CH](O)CNC3CCCCC3)c4CCCCc4c2c1
ACDLabs 10.04OC(CNC1CCCCC1)Cn2c4c(c3c2CCCC3)cc(cc4)C
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)c3c(n2C[C@H](CNC4CCCCC4)O)CCCC3
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)c3c(n2CC(CNC4CCCCC4)O)CCCC3
CACTVS 3.341Cc1ccc2n(C[C@@H](O)CNC3CCCCC3)c4CCCCc4c2c1
Name:1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H-CARBAZOL-9(2H)-YL)PROPAN-2-OL
ChEMBL: CHEMBL1230144
DrugBank: DB07061
ZINC: ZINC000013635187
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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