BioLiP

PDB

BioLiP

PDB CCD ID:

ZX7

Number of entries in BioLiP:

Chemical formula:

C16 H21 N3 O4

InChI:

InChI=1S/C16H21N3O4/c1-8-13(20)15(22)14(21)12(18-8)7-17-16(23)11-6-9-4-2-3-5-10(9)19-11/h2-6,8,12-15,18-22H,7H2,1H3,(H,17,23)/t8-,12+,13+,14+,15+/m0/s1

InChIKey:

VHAWVXPAMQXIGT-LMYWXWJPSA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C@@H]1N[C@H](CNC(=O)c2[nH]c3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O
ACDLabs 10.04	O=C(NCC1NC(C(O)C(O)C1O)C)c3cc2ccccc2n3
CACTVS 3.341	C[CH]1N[CH](CNC(=O)c2[nH]c3ccccc3c2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0	CC1C(C(C(C(N1)CNC(=O)c2cc3ccccc3[nH]2)O)O)O
OpenEye OEToolkits 1.5.0	C[C@H]1[C@H]([C@H]([C@@H]([C@H](N1)CNC(=O)c2cc3ccccc3[nH]2)O)O)O

Name:

N-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methylpiperidin-2-yl]methyl}-1H-indole-2-carboxamide

ZINC:

ZINC000058649664

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).