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BioLiP Library

PDB CCD ID: C8H
Number of entries in BioLiP: 1
Chemical formula: C22 H22 N4 O4
InChI: InChI=1S/C22H22N4O4/c1-24-18(11-14-7-4-3-5-8-14)21(27)25(2)19(22(24)28)12-15-13-23-16-9-6-10-17(20(15)16)26(29)30/h3-10,13,18-19,23H,11-12H2,1-2H3/t18-,19-/m0/s1
InChIKey: GJJXGBLNXDIHIQ-OALUTQOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN1[CH](Cc2ccccc2)C(=O)N(C)[CH](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
OpenEye OEToolkits 2.0.6CN1C(C(=O)N(C(C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4
OpenEye OEToolkits 2.0.6CN1[C@H](C(=O)N([C@H](C1=O)Cc2c[nH]c3c2c(ccc3)[N+](=O)[O-])C)Cc4ccccc4
CACTVS 3.385CN1[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc3c[nH]c4cccc(c34)[N+]([O-])=O)C1=O
Name:(3~{S},6~{S})-1,4-dimethyl-3-[(4-nitro-1~{H}-indol-3-yl)methyl]-6-(phenylmethyl)piperazine-2,5-dione
ZINC: ZINC000014765804
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)(download the PDF file).
  • 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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