BioLiP

PDB

BioLiP

PDB CCD ID:

A1B1P

Number of entries in BioLiP:

Chemical formula:

C15 H16 N2 O4

InChI:

InChI=1S/C15H16N2O4/c18-13(19)6-5-11-14-9(7-12(16-11)15(20)21)8-3-1-2-4-10(8)17-14/h1-4,11-12,16-17H,5-7H2,(H,18,19)(H,20,21)/t11-,12-/m0/s1

InChIKey:

PPKGNUKJFFAWHY-RYUDHWBXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)c3c([nH]2)[C@@H](N[C@@H](C3)C(=O)O)CCC(=O)O
OpenEye OEToolkits 3.1.0.0	c1ccc2c(c1)c3c([nH]2)C(NC(C3)C(=O)O)CCC(=O)O
CACTVS 3.385	OC(=O)CC[CH]1N[CH](Cc2c1[nH]c3ccccc23)C(O)=O
CACTVS 3.385	OC(=O)CC[C@@H]1N[C@@H](Cc2c1[nH]c3ccccc23)C(O)=O
ACDLabs 14.52	O=C(O)CCC1NC(Cc2c3ccccc3[NH]c21)C(=O)O

Name:

(1S,3S)-1-(2-carboxyethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic 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).