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BioLiP

PDB CCD ID: 329
Number of entries in BioLiP: 2
Chemical formula: C8 H10 N2 O S
InChI: InChI=1S/C8H10N2OS/c1-5-4-10-8(9)7-6(11-5)2-3-12-7/h2-3,5H,4H2,1H3,(H2,9,10)/t5-/m0/s1
InChIKey: TUOXPJFCQDMQOX-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CN=C(c2c(ccs2)O1)N
ACDLabs 10.04N1=C(N)c2sccc2OC(C1)C
OpenEye OEToolkits 1.5.0C[C@H]1CN=C(c2c(ccs2)O1)N
CACTVS 3.341C[C@H]1CN=C(N)c2sccc2O1
CACTVS 3.341C[CH]1CN=C(N)c2sccc2O1
Name:(2S)-2-methyl-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
ChEMBL: CHEMBL1221702
DrugBank: DB07003
ZINC: ZINC000000026310
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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