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BioLiP

PDB CCD ID: 3KD
Number of entries in BioLiP: 0
Chemical formula: C16 H17 N O4
InChI: InChI=1S/C16H17NO4/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19/h3-5,11,14-16,18-19H,1-2,6-7H2/t11-,14-,15+,16+/m0/s1
InChIKey: XGVJWXAYKUHDOO-DANNLKNASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1c2c(cc3c1OCO3)[C@@H]4[C@@H]([C@H](C=C5[C@H]4N(C2)CC5)O)O
ACDLabs 12.01O1c2c(OC1)cc3c(c2)C5C(O)C(O)C=C4C5N(C3)CC4
CACTVS 3.385O[CH]1C=C2CCN3Cc4cc5OCOc5cc4[CH]([CH]1O)[CH]23
CACTVS 3.385O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@H]23
OpenEye OEToolkits 1.9.2c1c2c(cc3c1OCO3)C4C(C(C=C5C4N(C2)CC5)O)O
Name:(1S,2S,12bS,12cS)-2,4,5,7,12b,12c-hexahydro-1H-[1,3]dioxolo[4,5-j]pyrrolo[3,2,1-de]phenanthridine-1,2-diol
ChEMBL: CHEMBL400092
ZINC: ZINC000003881372
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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