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BioLiP

PDB CCD ID: UUF
Number of entries in BioLiP: 1
Chemical formula: C22 H23 N7 O
InChI: InChI=1S/C22H23N7O/c1-21(2,30)22-9-16(10-22)28(12-22)19-8-20(24-13-23-19)29-18-7-14(17-5-6-25-27-17)3-4-15(18)11-26-29/h3-8,11,13,16,30H,9-10,12H2,1-2H3,(H,25,27)/t16-,22-
InChIKey: VGHHZMPDXMQZDE-CIEDQVTBSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)(O)C12CC(C1)N(C2)c1cc(ncn1)n1ncc2ccc(cc12)c1ccn[NH]1
OpenEye OEToolkits 2.0.7CC(C)(C12CC(C1)N(C2)c3cc(ncn3)n4c5cc(ccc5cn4)c6ccn[nH]6)O
CACTVS 3.385CC(C)(O)C12CC(C1)N(C2)c3cc(ncn3)n4ncc5ccc(cc45)c6[nH]ncc6
Name:2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
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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