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BioLiP Library

PDB CCD ID: 8Q8
Number of entries in BioLiP: 2
Chemical formula: C27 H31 N5 O3
InChI: InChI=1S/C27H31N5O3/c1-27(2,28)25(26(34)31-35)30-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-29-24(32)17-33/h4-5,7-9,11,13-15,23,25,30,33,35H,10,12,16-17,28H2,1-2H3,(H,31,34)/t23-,25-/m1/s1
InChIKey: HMFUASPGNDZNJF-ILBGXUMGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(N)[CH](N[CH]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO
OpenEye OEToolkits 2.0.6CC(C)([C@@H](C(=O)NO)N[C@@H]1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn4ccnc4CO)N
CACTVS 3.385CC(C)(N)[C@H](N[C@@H]1CCc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)C(=O)NO
OpenEye OEToolkits 2.0.6CC(C)(C(C(=O)NO)NC1CCc2c1ccc(c2)C#Cc3ccc(cc3)Cn4ccnc4CO)N
Name:(2~{S})-3-azanyl-2-[[(1~{R})-5-[2-[4-[[2-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]ethynyl]-2,3-dihydro-1~{H}-inden-1-yl]amino]-3-methyl-~{N}-oxidanyl-butanamide
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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