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BioLiP

PDB CCD ID: 2J2
Number of entries in BioLiP: 1
Chemical formula: C13 H12 Cl N O2
InChI: InChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m1/s1
InChIKey: KBAOXJSNMBNBHM-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)[C@@H](CCC3)C(=O)O
CACTVS 3.385OC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)O
ACDLabs 12.01O=C(O)C3c2c(c1c(ccc(Cl)c1)n2)CCC3
CACTVS 3.385OC(=O)[C@@H]1CCCc2c1[nH]c3ccc(Cl)cc23
Name:(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
ChEMBL: CHEMBL3233038
ZINC: ZINC000004018831
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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