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BioLiP

PDB CCD ID: UNM
Number of entries in BioLiP: 1
Chemical formula: C15 H17 Br N2 O3
InChI: InChI=1S/C15H17BrN2O3/c16-9-5-8-6-13(15(19)20)21-14(8)12(7-9)18-11-3-1-10(17)2-4-11/h5-7,10-11,18H,1-4,17H2,(H,19,20)/t10-,11+
InChIKey: BLBAWGODFTZAEY-PHIMTYICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c2cc(oc2c(cc1Br)NC3CCC(CC3)N)C(=O)O
ACDLabs 12.01O=C(O)c2oc1c(cc(Br)cc1c2)NC3CCC(N)CC3
CACTVS 3.370N[CH]1CC[CH](CC1)Nc2cc(Br)cc3cc(oc23)C(O)=O
CACTVS 3.370N[C@@H]1CC[C@@H](CC1)Nc2cc(Br)cc3cc(oc23)C(O)=O
Name:7-[(cis-4-aminocyclohexyl)amino]-5-bromo-1-benzofuran-2-carboxylic acid
ChEMBL: CHEMBL1782530
ZINC: ZINC000101419217
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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