BioLiP

PDB

BioLiP

PDB CCD ID:

CGB

Number of entries in BioLiP:

Chemical formula:

C7 H13 N O4

InChI:

InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1

InChIKey:

FXFBVZOJVHCEDO-IBISWUOJSA-N

SMILES:

Software	SMILES
CACTVS 3.341	O[CH]1[CH](O)[CH](O)[C]2(O)CC[CH]1N2
CACTVS 3.341	O[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2
OpenEye OEToolkits 1.5.0	C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O
OpenEye OEToolkits 1.5.0	C1CC2(C(C(C(C1N2)O)O)O)O
ACDLabs 10.04	OC12NC(CC1)C(O)C(O)C2O

Name:

CALYSTEGINE B2;
(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL

ChEMBL:

CHEMBL526330

DrugBank:

DB04658

ZINC:

ZINC000012504453

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).