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BioLiP

PDB CCD ID: SK0
Number of entries in BioLiP: 2
Chemical formula: C16 H16 Cl N O2
InChI: InChI=1S/C16H16ClNO2/c17-15-11-6-7-18-9-13(10-4-2-1-3-5-10)12(11)8-14(19)16(15)20/h1-5,8,13,18-20H,6-7,9H2/t13-/m1/s1
InChIKey: GHWJEDJMOVUXEC-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CNCCc3c2cc(c(c3Cl)O)O
CACTVS 3.385Oc1cc2[CH](CNCCc2c(Cl)c1O)c3ccccc3
ACDLabs 12.01c31c(CCNCC1c2ccccc2)c(Cl)c(c(c3)O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@H]2CNCCc3c2cc(c(c3Cl)O)O
CACTVS 3.385Oc1cc2[C@H](CNCCc2c(Cl)c1O)c3ccccc3
Name:(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
ChEMBL: CHEMBL1160787
ZINC: ZINC000003783980
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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