BioLiP

PDB

BioLiP

PDB CCD ID:

A1IM3

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2

InChI:

InChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m1/s1

InChIKey:

DUVVFMLAHWNDJD-SECBINFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(c[nH]2)C[C@H](CC(=O)O)N
CACTVS 3.385	N[CH](CC(O)=O)Cc1c[nH]c2ccccc12
CACTVS 3.385	N[C@@H](CC(O)=O)Cc1c[nH]c2ccccc12

Name:

(3~{R})-3-azanyl-4-(1~{H}-indol-3-yl)butanal

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).