BioLiP

PDB

BioLiP

PDB CCD ID:

Q2E

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2 S

InChI:

InChI=1S/C12H14N2O2S/c1-17-11-8(6-9(13)12(15)16)7-4-2-3-5-10(7)14-11/h2-5,9,14H,6,13H2,1H3,(H,15,16)/t9-/m0/s1

InChIKey:

ASASMVXRFIQKAP-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CSc1[nH]c2ccccc2c1C[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7	CSc1c(c2ccccc2[nH]1)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7	CSc1c(c2ccccc2[nH]1)CC(C(=O)O)N
CACTVS 3.385	CSc1[nH]c2ccccc2c1C[CH](N)C(O)=O

Name:

(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal

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).