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BioLiP

PDB CCD ID: U64
Number of entries in BioLiP: 1
Chemical formula: C25 H23 F2 N5 O2 S
InChI: InChI=1S/C25H23F2N5O2S/c1-24(21-12-25(21,35-23(29)31-24)22(33)32-6-8-34-9-7-32)17-10-15(2-4-18(17)26)11-19(27)20-5-3-16(13-28)14-30-20/h2-5,10-11,14,21H,6-9,12H2,1H3,(H2,29,31)/b19-11-/t21-,24+,25-/m0/s1
InChIKey: VZHFJCNPAIRJSA-MYMUPAQMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c4(cc(C1(C)C2C(SC(=N1)N)(C2)C(=O)N3CCOCC3)c(F)cc4)[C@H]=C(F)c5ccc(cn5)C#N
CACTVS 3.385C[C@@]1(N=C(N)S[C@]2(C[C@@H]12)C(=O)N3CCOCC3)c4cc(ccc4F)\C=C(/F)c5ccc(cn5)C#N
OpenEye OEToolkits 2.0.7CC1(C2CC2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(c5ccc(cn5)C#N)F
CACTVS 3.385C[C]1(N=C(N)S[C]2(C[CH]12)C(=O)N3CCOCC3)c4cc(ccc4F)C=C(F)c5ccc(cn5)C#N
OpenEye OEToolkits 2.0.7C[C@]1([C@@H]2C[C@@]2(SC(=N1)N)C(=O)N3CCOCC3)c4cc(ccc4F)/C=C(/c5ccc(cn5)C#N)\F
Name:6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile
ChEMBL: CHEMBL4760458
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)(download the PDF file).
  • 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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