BioLiP

PDB

BioLiP

PDB CCD ID:

3KD

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1c2c(cc3c1OCO3)[C@@H]4[C@@H]([C@H](C=C5[C@H]4N(C2)CC5)O)O
ACDLabs 12.01	O1c2c(OC1)cc3c(c2)C5C(O)C(O)C=C4C5N(C3)CC4
CACTVS 3.385	O[CH]1C=C2CCN3Cc4cc5OCOc5cc4[CH]([CH]1O)[CH]23
CACTVS 3.385	O[C@H]1C=C2CCN3Cc4cc5OCOc5cc4[C@H]([C@@H]1O)[C@@H]23
OpenEye OEToolkits 1.9.2	c1c2c(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, 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).