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BioLiP

PDB CCD ID: HGJ
Number of entries in BioLiP: 1
Chemical formula: C23 H24 N6 O3
InChI: InChI=1S/C23H24N6O3/c1-3-29-19(11-14(2)27-29)22(32)26-23-25-17-12-16(21(24)31)9-10-18(17)28(23)13-20(30)15-7-5-4-6-8-15/h4-12,20,30H,3,13H2,1-2H3,(H2,24,31)(H,25,26,32)/t20-/m0/s1
InChIKey: NMXJYHHOVIHSBO-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2C[C@@H](c4ccccc4)O)C(=O)N
OpenEye OEToolkits 2.0.6CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CC(c4ccccc4)O)C(=O)N
CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[CH](O)c4ccccc4)C(N)=O
ACDLabs 12.01c1c3c(cc(c1)C(N)=O)nc(NC(c2cc(nn2CC)C)=O)n3CC(O)c4ccccc4
CACTVS 3.385CCn1nc(C)cc1C(=O)Nc2nc3cc(ccc3n2C[C@H](O)c4ccccc4)C(N)=O
Name:2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-1-[(2R)-2-hydroxy-2-phenylethyl]-1H-benzimidazole-5-carboxamide
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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