BioLiP

PDB

BioLiP

PDB CCD ID:

18D

Number of entries in BioLiP:

Chemical formula:

C12 H21 N O9

InChI:

InChI=1S/C12H21NO9/c1-2-7(17)13-8-5(15)3-12(21,11(19)20)22-10(8)9(18)6(16)4-14/h5-6,8-10,14-16,18,21H,2-4H2,1H3,(H,13,17)(H,19,20)/t5-,6+,8+,9+,10+,12+/m0/s1

InChIKey:

QZBCMZXFDLYCRV-BLMTXZDNSA-N

SMILES:

Software	SMILES
CACTVS 3.352	CCC(=O)N[CH]1[CH](O)C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O
OpenEye OEToolkits 1.6.1	CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
ACDLabs 10.04	O=C(O)C1(O)OC(C(O)C(O)CO)C(NC(=O)CC)C(O)C1
OpenEye OEToolkits 1.6.1	CCC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O
CACTVS 3.352	CCC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O

Name:

3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid;
3,5-dideoxy-5-(propanoylamino)-D-glycero-alpha-D-galacto-non-2-ulosonic acid;
3,5-dideoxy-5-(propanoylamino)-D-glycero-D-galacto-non-2-ulosonic acid;
3,5-dideoxy-5-(propanoylamino)-D-glycero-galacto-non-2-ulosonic acid

ZINC:

ZINC000058633548

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).