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BioLiP

PDB CCD ID: 2VG
Number of entries in BioLiP: 2
Chemical formula: C13 H12 Cl N O2
InChI: InChI=1S/C13H12ClNO2/c14-8-2-4-11-10(6-8)9-3-1-7(13(16)17)5-12(9)15-11/h2,4,6-7,15H,1,3,5H2,(H,16,17)/t7-/m1/s1
InChIKey: NXJTUXDOUWMCMQ-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)CC(CC3)C(=O)O
CACTVS 3.385OC(=O)[C@@H]1CCc2c(C1)[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)C[C@@H](CC3)C(=O)O
ACDLabs 12.01O=C(O)C3CCc2c1c(ccc(Cl)c1)nc2C3
CACTVS 3.385OC(=O)[CH]1CCc2c(C1)[nH]c3ccc(Cl)cc23
Name:(2R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
ChEMBL: CHEMBL3577268
ZINC: ZINC000075757981
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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