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BioLiP

PDB CCD ID: 1VL
Number of entries in BioLiP: 2
Chemical formula: C21 H23 N3 O4
InChI: InChI=1S/C21H23N3O4/c25-20-16-3-1-2-4-17(16)24(21(20)26)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,20,25H,7-10,12-14H2/t20-/m0/s1
InChIKey: DHRNQNFHGGYALM-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(C(=O)N2CN3CCN(CC3)Cc4ccc5c(c4)OCO5)O
CACTVS 3.385O[C@@H]1C(=O)N(CN2CCN(CC2)Cc3ccc4OCOc4c3)c5ccccc15
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[C@@H](C(=O)N2CN3CCN(CC3)Cc4ccc5c(c4)OCO5)O
ACDLabs 12.01O=C2N(c1ccccc1C2O)CN3CCN(CC3)Cc4ccc5OCOc5c4
CACTVS 3.385O[CH]1C(=O)N(CN2CCN(CC2)Cc3ccc4OCOc4c3)c5ccccc15
Name:(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one
ZINC: ZINC000098208037
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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