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BioLiP

PDB CCD ID: 091
Number of entries in BioLiP: 1
Chemical formula: C11 H12 N2 O
InChI: InChI=1S/C11H12N2O/c14-10-11(5-6-12-7-11)8-3-1-2-4-9(8)13-10/h1-4,12H,5-7H2,(H,13,14)/t11-/m1/s1
InChIKey: FQSHLSLQUHZOMV-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C3(CCNC3)C(=O)N2
OpenEye OEToolkits 1.7.2c1ccc2c(c1)[C@]3(CCNC3)C(=O)N2
CACTVS 3.370O=C1Nc2ccccc2[C@]13CCNC3
ACDLabs 12.01O=C2Nc1c(cccc1)C23CCNC3
CACTVS 3.370O=C1Nc2ccccc2[C]13CCNC3
Name:(3S)-spiro[indole-3,3'-pyrrolidin]-2(1H)-one
ChEMBL: CHEMBL2181988
ZINC: ZINC000095577096
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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