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BioLiP

PDB CCD ID: P4X
Number of entries in BioLiP: 1
Chemical formula: C18 H21 N3 O3
InChI: InChI=1S/C18H21N3O3/c1-11-14-5-4-12(17(23)10-22)6-15(14)16(9-20(2)18(11)24)13-7-19-21(3)8-13/h4-9,11,17,22-23H,10H2,1-3H3/t11-,17+/m1/s1
InChIKey: CJVJSGBELMMESS-DIFFPNOSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CC1c2ccc(cc2C(=CN(C1=O)C)c3cnn(c3)C)C(CO)O
CACTVS 3.385C[CH]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[CH](O)CO
CACTVS 3.385C[C@H]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[C@@H](O)CO
OpenEye OEToolkits 3.1.0.0C[C@@H]1c2ccc(cc2C(=CN(C1=O)C)c3cnn(c3)C)[C@H](CO)O
Name:(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
ChEMBL: CHEMBL5219602
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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