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BioLiP

PDB CCD ID: 4LN
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N6 O2
InChI: InChI=1S/C22H22N6O2/c1-14-3-8-19(29)20-17-11-22(2,10-9-18(17)26-28(14)20)25-21(30)15-4-6-16(7-5-15)27-12-23-24-13-27/h3-8,12-13,29H,9-11H2,1-2H3,(H,25,30)/t22-/m1/s1
InChIKey: GHULVZIKWFGNRE-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(O)c2n1nc3CC[C@](C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5
ACDLabs 12.01O=C(NC2(Cc1c3n(nc1CC2)c(ccc3O)C)C)c5ccc(n4cnnc4)cc5
OpenEye OEToolkits 1.9.2Cc1ccc(c2n1nc3c2CC(CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)O
OpenEye OEToolkits 1.9.2Cc1ccc(c2n1nc3c2C[C@](CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)O
CACTVS 3.385Cc1ccc(O)c2n1nc3CC[C](C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5
Name:N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
ZINC: ZINC000263620462
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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