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BioLiP

PDB CCD ID: 09C
Number of entries in BioLiP: 4
Chemical formula: C20 H16 Br2 N4 O
InChI: InChI=1S/C20H16Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(27)19(26-18)15-8-24-17-6-11(22)2-4-13(15)17/h1-8,18-19,23-24,26H,9H2,(H,25,27)/t18-,19-/m0/s1
InChIKey: OXVVLWOQGFZGEO-OALUTQOASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Brc1ccc2c([nH]cc2[C@@H]3CNC(=O)[C@@H](N3)c4c[nH]c5cc(Br)ccc45)c1
CACTVS 3.370Brc1ccc2c([nH]cc2[CH]3CNC(=O)[CH](N3)c4c[nH]c5cc(Br)ccc45)c1
ACDLabs 12.01Brc1cc2c(cc1)c(cn2)C5C(=O)NCC(c3cnc4cc(Br)ccc34)N5
OpenEye OEToolkits 1.7.2c1cc2c(cc1Br)[nH]cc2[C@H]3C(=O)NCC(N3)c4c[nH]c5c4ccc(c5)Br
OpenEye OEToolkits 1.7.2c1cc2c(cc1Br)[nH]cc2C3CNC(=O)C(N3)c4c[nH]c5c4ccc(c5)Br
Name:(3S,5R)-3,5-bis(6-bromo-1H-indol-3-yl)piperazin-2-one;
cis-3,4-dihydrohamacanthin B
ChEMBL: CHEMBL541209
ZINC: ZINC000015266927
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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