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BioLiP

PDB CCD ID: FE3
Number of entries in BioLiP: 0
Chemical formula: C9 H10 Cl N O2
InChI: InChI=1S/C9H10ClNO2/c10-8-5-7(9(12)13)2-1-6(8)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)
InChIKey: YJVHGANWEFKXDQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NCCc1ccc(cc1Cl)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(c(cc1C(=O)O)Cl)CCN
ACDLabs 10.04Clc1cc(ccc1CCN)C(=O)O
Name:4-(2-aminoethyl)-3-chlorobenzoic 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)(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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