BioLiP

PDB

BioLiP

PDB CCD ID:

A1L46

Number of entries in BioLiP:

Chemical formula:

C16 H16 N2 O6

InChI:

InChI=1S/C16H16N2O6/c19-12(20)5-6-16(15(23)24)13-9(7-11(18-16)14(21)22)8-3-1-2-4-10(8)17-13/h1-4,11,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24)/t11-,16-/m0/s1

InChIKey:

ZSFFNSLTDHOYOC-ZBEGNZNMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)CC[C@@]1(N[C@@H](Cc2c1[nH]c3ccccc23)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c3c([nH]2)C(NC(C3)C(=O)O)(CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c3c([nH]2)[C@@](N[C@@H](C3)C(=O)O)(CCC(=O)O)C(=O)O
CACTVS 3.385	OC(=O)CC[C]1(N[CH](Cc2c1[nH]c3ccccc23)C(O)=O)C(O)=O

Name:

(1~{S},3~{S})-1-(3-hydroxy-3-oxopropyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3-dicarboxylic acid

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).