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BioLiP

PDB CCD ID: UNQ
Number of entries in BioLiP: 1
Chemical formula: C19 H20 N4 O3
InChI: InChI=1S/C19H20N4O3/c20-13-2-4-14(5-3-13)22-18-10-21-9-15(23-18)11-1-6-16-12(7-11)8-17(26-16)19(24)25/h1,6-10,13-14H,2-5,20H2,(H,22,23)(H,24,25)/t13-,14-
InChIKey: SEAHTYRLTWEUCM-HDJSIYSDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[CH]1CC[CH](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
CACTVS 3.370N[C@H]1CC[C@@H](CC1)Nc2cncc(n2)c3ccc4oc(cc4c3)C(O)=O
OpenEye OEToolkits 1.7.0c1cc2c(cc1c3cncc(n3)NC4CCC(CC4)N)cc(o2)C(=O)O
ACDLabs 12.01O=C(O)c2oc1ccc(cc1c2)c4nc(NC3CCC(N)CC3)cnc4
Name:5-{6-[(trans-4-aminocyclohexyl)amino]pyrazin-2-yl}-1-benzofuran-2-carboxylic acid
ChEMBL: CHEMBL1782513
ZINC: ZINC000101419191
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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