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BioLiP

PDB CCD ID: 1GB
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O3
InChI: InChI=1S/C20H19N3O3/c24-14-7-5-12(6-8-14)9-17-19(25)23-18(20(26)22-17)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21,24H,9-10H2,(H,22,26)(H,23,25)/t17-,18-/m0/s1
InChIKey: ZJDMXAAEAVGGSK-ROUUACIJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)CC3C(=O)NC(C(=O)N3)Cc4ccc(cc4)O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)c(c[nH]2)C[C@H]3C(=O)N[C@H](C(=O)N3)Cc4ccc(cc4)O
CACTVS 3.370Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
ACDLabs 12.01O=C1NC(C(=O)NC1Cc2ccc(O)cc2)Cc3cnc4ccccc34
CACTVS 3.370Oc1ccc(C[CH]2NC(=O)[CH](Cc3c[nH]c4ccccc34)NC2=O)cc1
Name:(3S,6S)-3-(4-hydroxybenzyl)-6-(1H-indol-3-ylmethyl)piperazine-2,5-dione
ChEMBL: CHEMBL191476
ZINC: ZINC000004899565
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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