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BioLiP

PDB CCD ID: P5V
Number of entries in BioLiP: 1
Chemical formula: C23 H20 N4 O2
InChI: InChI=1S/C23H20N4O2/c28-21(14-2-3-14)27-11-1-8-23(27)17-12-15(4-6-18(17)26-22(23)29)16-5-7-19-20(13-16)25-10-9-24-19/h4-7,9-10,12-14H,1-3,8,11H2,(H,26,29)/t23-/m0/s1
InChIKey: PXPGVPPGCPSCSN-QHCPKHFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C1Nc2ccc(cc2[C@@]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3ccc4c(c3)C5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2
ACDLabs 12.01C2(=O)Nc1ccc(cc1C24CCCN4C(=O)C3CC3)c5cc6c(cc5)nccn6
OpenEye OEToolkits 2.0.7c1cc2c(cc1c3ccc4c(c3)[C@@]5(CCCN5C(=O)C6CC6)C(=O)N4)nccn2
CACTVS 3.385O=C1Nc2ccc(cc2[C]13CCCN3C(=O)C4CC4)c5ccc6nccnc6c5
Name:(3S)-1'-(cyclopropanecarbonyl)-5-(quinoxalin-6-yl)spiro[indole-3,2'-pyrrolidin]-2(1H)-one
ChEMBL: CHEMBL4524356
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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