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BioLiP

PDB CCD ID: H10
Number of entries in BioLiP: 4
Chemical formula: C21 H26 N2 O3
InChI: InChI=1S/C21H26N2O3/c1-14(23(25)20(22)24)5-6-15-3-2-4-19(10-15)26-21-11-16-7-17(12-21)9-18(8-16)13-21/h2-4,10,14,16-18,25H,7-9,11-13H2,1H3,(H2,22,24)/t14-,16-,17+,18-,21-/m1/s1
InChIKey: PFKKAYHOZBGYNL-YUZRNDJPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2C[C@H](C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O
OpenEye OEToolkits 1.7.2CC(C#Cc1cccc(c1)OC23CC4CC(C2)CC(C4)C3)N(C(=O)N)O
CACTVS 3.370C[CH](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O
CACTVS 3.370C[C@H](C#Cc1cccc(OC23CC4CC(CC(C4)C2)C3)c1)N(O)C(N)=O
ACDLabs 12.01O=C(N)N(O)C(C#Cc4cc(OC12CC3CC(C1)CC(C2)C3)ccc4)C
Name:1-hydroxy-1-[(2R)-4-{3-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yloxy]phenyl}but-3-yn-2-yl]urea
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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