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BioLiP

PDB CCD ID: 1W1
Number of entries in BioLiP: 1
Chemical formula: C18 H15 F2 N5 O
InChI: InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-5-7-25(10-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1
InChIKey: RDCJBIHDYIOWEV-CRAIPNDOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=N[C@]2(CCN(C[C@H]2O1)c3ncccc3C#N)c4ccc(F)cc4F
OpenEye OEToolkits 1.7.6c1cc(c(nc1)N2CCC3(C(C2)OC(=N3)N)c4ccc(cc4F)F)C#N
OpenEye OEToolkits 1.7.6c1cc(c(nc1)N2CC[C@]3([C@@H](C2)OC(=N3)N)c4ccc(cc4F)F)C#N
CACTVS 3.385NC1=N[C]2(CCN(C[CH]2O1)c3ncccc3C#N)c4ccc(F)cc4F
ACDLabs 12.01Fc1ccc(c(F)c1)C42N=C(OC2CN(c3ncccc3C#N)CC4)N
Name:2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
ZINC: ZINC000095920686
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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