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BioLiP

PDB CCD ID: Q42
Number of entries in BioLiP: 0
Chemical formula: C9 H15 N O2
InChI: InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8+/m1/s1
InChIKey: CQYBNXGHMBNGCG-CSMHCCOUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1
CACTVS 3.385OC(=O)[CH]1C[CH]2CCCC[CH]2N1
OpenEye OEToolkits 1.7.6C1CC[C@H]2[C@H](C1)C[C@H](N2)C(=O)O
OpenEye OEToolkits 1.7.6C1CCC2C(C1)CC(N2)C(=O)O
Name:(2S,3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylic acid
ZINC: ZINC000002555638
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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