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BioLiP

PDB CCD ID: 94X
Number of entries in BioLiP: 2
Chemical formula: C12 H13 Br O3
InChI: InChI=1S/C12H13BrO3/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3,(H,15,16)/b8-6-/t11-/m1/s1
InChIKey: WYKBUUJDEZVTMI-BPOWMSRESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=CC(Cc1ccc(cc1)Br)O)C(=O)O
CACTVS 3.385CC(=C/[C@@H](O)Cc1ccc(Br)cc1)/C(O)=O
ACDLabs 12.01Brc1ccc(cc1)CC(O)[C@H]=C(C(O)=O)C
OpenEye OEToolkits 2.0.6C/C(=C/[C@H](Cc1ccc(cc1)Br)O)/C(=O)O
CACTVS 3.385CC(=C[CH](O)Cc1ccc(Br)cc1)C(O)=O
Name:(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
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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