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BioLiP

PDB CCD ID: AJD
Number of entries in BioLiP: 6
Chemical formula: C12 H15 Br N2 O2
InChI: InChI=1S/C12H15BrN2O2/c13-8-3-4-11(10(6-8)12(16)17)15-9-2-1-5-14-7-9/h3-4,6,9,14-15H,1-2,5,7H2,(H,16,17)/t9-/m1/s1
InChIKey: DFYNENBDVWMLFE-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)O)NC2CCCNC2
ACDLabs 11.02O=C(O)c2c(NC1CCCNC1)ccc(Br)c2
CACTVS 3.352OC(=O)c1cc(Br)ccc1N[CH]2CCCNC2
OpenEye OEToolkits 1.7.0c1cc(c(cc1Br)C(=O)O)N[C@@H]2CCCNC2
CACTVS 3.352OC(=O)c1cc(Br)ccc1N[C@@H]2CCCNC2
Name:5-bromo-2-[(3R)-piperidin-3-ylamino]benzoic acid
ZINC: ZINC000058632126
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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