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BioLiP

PDB CCD ID: PXW
Number of entries in BioLiP: 1
Chemical formula: C24 H24 Cl N4 O S
InChI: InChI=1S/C24H23ClN4OS/c25-19-11-15(14-2-1-3-16(10-14)24(13-26)8-9-24)4-6-18(19)22(30)28-20-12-17-5-7-21(20)29(17)23(27)31/h1-4,6,10-11,17,20-21H,5,7-9,12H2,(H3,27,28,30,31)/p+1/t17-,20+,21+/m0/s1
InChIKey: QYJCMFNKFUMQPQ-IOMROCGXSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3)Cl)C(=O)NC4CC5CCC4[N+]5=C(N)S
ACDLabs 12.01S/C(N)=[N+]1\C2CC(NC(=O)c3ccc(cc3Cl)c3cccc(c3)C3(C#N)CC3)C1CC2
OpenEye OEToolkits 2.0.7c1cc(cc(c1)C2(CC2)C#N)c3ccc(c(c3)Cl)C(=O)N[C@@H]4C[C@@H]5CC[C@H]4[N+]5=C(N)S
CACTVS 3.385NC(S)=[N+]1[CH]2CC[CH]1[CH](C2)NC(=O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N
CACTVS 3.385N\C(S)=[N+]/1[C@H]2CC[C@@H]/1[C@@H](C2)NC(=O)c3ccc(cc3Cl)c4cccc(c4)C5(CC5)C#N
Name:(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium
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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