BioLiP

PDB

BioLiP

PDB CCD ID:

GC2

Number of entries in BioLiP:

Chemical formula:

C10 H18 N2 O4

InChI:

InChI=1S/C10H18N2O4/c1-5(13)11-6-4-12-3-2-7(14)8(12)10(16)9(6)15/h6-10,14-16H,2-4H2,1H3,(H,11,13)/t6-,7-,8+,9+,10+/m0/s1

InChIKey:

IHKWXDCSAKJQKM-SRQGCSHVSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CC(=O)N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O
CACTVS 3.352	CC(=O)N[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.6.1	CC(=O)NC1CN2CCC(C2C(C1O)O)O
OpenEye OEToolkits 1.6.1	CC(=O)N[C@H]1C[N@@]2CC[C@@H]([C@@H]2[C@H]([C@@H]1O)O)O
ACDLabs 10.04	O=C(NC2C(O)C(O)C1N(CCC1O)C2)C

Name:

6-ACETAMIDO-6-DEOXY-CASTANOSPERMINE;
N-[(1S,6S,7R,8R,8AR)-1,7,8-TRIHYDROXYOCTAHYDROINDOLIZIN-6-YL]ACETAMIDE

ChEMBL:

CHEMBL1232979

ZINC:

ZINC000013547934

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).