BioLiP

PDB

BioLiP

PDB CCD ID:

CNP

Number of entries in BioLiP:

Chemical formula:

C14 H23 N O8

InChI:

InChI=1S/C14H23NO8/c1-3-4-14(13(21)22)5-8(18)10(15-7(2)17)12(23-14)11(20)9(19)6-16/h3,8-12,16,18-20H,1,4-6H2,2H3,(H,15,17)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1

InChIKey:

IUGVDRFIVSPVGO-KXEMTNKZSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C\C=C
OpenEye OEToolkits 1.5.0	CC(=O)NC1C(CC(OC1C(C(CO)O)O)(CC=C)C(=O)O)O
CACTVS 3.341	CC(=O)N[C@@H]1[C@@H](O)C[C@@](CC=C)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(CC=C)C(=O)O)O
CACTVS 3.341	CC(=O)N[CH]1[CH](O)C[C](CC=C)(O[CH]1[CH](O)[CH](O)CO)C(O)=O

Name:

2-propenyl-N-acetyl-neuraminic acid;
2-PROPENYL-N-ACETYL-NEURAMIC ACID

DrugBank:

DB01716

ZINC:

ZINC000005884139

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).