SEQ2FUN

BioLiP

PDB CCD ID: UCM
Number of entries in BioLiP: 1
Chemical formula: C24 H15 N3 O3
InChI: InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+
InChIKey: OTPNDVKVEAIXTI-IYBDPMFKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=C1NC(=O)c2c1c3c4ccccc4n5[C@H]6CC[C@H](O6)n7c8ccccc8c2c7c35
CACTVS 3.341O=C1NC(=O)c2c1c3c4ccccc4n5[CH]6CC[CH](O6)n7c8ccccc8c2c7c35
ACDLabs 10.04O=C5c4c2c3n(c1ccccc12)C8OC(n6c3c(c4C(=O)N5)c7ccccc67)CC8
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2[C@H]8CC[C@@H]7O8)C(=O)NC4=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c3c4c(c5c6ccccc6n7c5c3n2C8CCC7O8)C(=O)NC4=O
Name:REL-(9R,12S)-9,10,11,12-TETRAHYDRO-9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-1,3(2H)-DIONE;
SB218078
ChEMBL: CHEMBL289422
DrugBank: DB08683
ZINC: ZINC000018183490
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).