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BioLiP

PDB CCD ID: SK9
Number of entries in BioLiP: 1
Chemical formula: C18 H20 Cl N O2
InChI: InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3/t15-/m1/s1
InChIKey: JXMYTVOBSFOHAF-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cccc(c1)[C@H]2CN(CCc3c2cc(c(c3Cl)O)O)C
CACTVS 3.385CN1CCc2c(Cl)c(O)c(O)cc2[C@H](C1)c3cccc(C)c3
OpenEye OEToolkits 2.0.7Cc1cccc(c1)C2CN(CCc3c2cc(c(c3Cl)O)O)C
ACDLabs 12.01c2(cc3C(c1cccc(c1)C)CN(CCc3c(c2O)Cl)C)O
CACTVS 3.385CN1CCc2c(Cl)c(O)c(O)cc2[CH](C1)c3cccc(C)c3
Name:(1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
ChEMBL: CHEMBL1618198
ZINC: ZINC000003996039
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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