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BioLiP

PDB CCD ID: NA3
Number of entries in BioLiP: 2
Chemical formula: C10 H9 Br N2 O4
InChI: InChI=1S/C10H9BrN2O4/c11-7-1-6(3-12-4-7)10(17)13-8(5-14)2-9(15)16/h1,3-5,8H,2H2,(H,13,17)(H,15,16)/t8-/m0/s1
InChIKey: FBMPVEGAIMRCBG-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cncc1Br)C(=O)NC(CC(=O)O)C=O
OpenEye OEToolkits 1.5.0c1c(cncc1Br)C(=O)N[C@@H](CC(=O)O)C=O
CACTVS 3.341OC(=O)C[CH](NC(=O)c1cncc(Br)c1)C=O
CACTVS 3.341OC(=O)C[C@H](NC(=O)c1cncc(Br)c1)C=O
ACDLabs 10.04O=C(c1cncc(Br)c1)NC(C=O)CC(=O)O
Name:(3S)-3-{[(5-BROMOPYRIDIN-3-YL)CARBONYL]AMINO}-4-OXOBUTANOIC ACID
ChEMBL: CHEMBL67955
ZINC: ZINC000000009008
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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