BioLiP

PDB

BioLiP

PDB CCD ID:

1D2

Number of entries in BioLiP:

Chemical formula:

C20 H39 N O3

InChI:

InChI=1S/C20H39NO3/c1-16-15-18(21(2)3)19(22)20(23-16)24-17-13-11-9-7-5-4-6-8-10-12-14-17/h16-20,22H,4-15H2,1-3H3/t16-,18+,19-,20+/m1/s1

InChIKey:

KZKWNNFETLOBHX-MDNKFWRPSA-N

SMILES:

Software	SMILES
CACTVS 3.352	C[C@@H]1C[C@@H]([C@@H](O)[C@@H](O1)OC2CCCCCCCCCCC2)N(C)C
OpenEye OEToolkits 1.6.1	CC1CC(C(C(O1)OC2CCCCCCCCCCC2)O)N(C)C
OpenEye OEToolkits 1.6.1	C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCC2)O)N(C)C
CACTVS 3.352	C[CH]1C[CH]([CH](O)[CH](O1)OC2CCCCCCCCCCC2)N(C)C
ACDLabs 10.04	O(C1CCCCCCCCCCC1)C2OC(CC(N(C)C)C2O)C

Name:

CYCLODODECYL 3,4,6-TRIDEOXY-3-(DIMETHYLAMINO)-BETA-D-XYLO-HEXOPYRANOSIDE

ZINC:

ZINC000058632974

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).