BioLiP

PDB

BioLiP

PDB CCD ID:

78U

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O2

InChI:

InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11-/m0/s1

InChIKey:

CZSQAYAIWDEOSA-CPCISQLKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.6	CC(c1c[nH]c2c1cccc2)C(C(=O)O)N
OpenEye OEToolkits 2.0.6	C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N
CACTVS 3.385	C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12
ACDLabs 12.01	OC(C(C(C)c2c1c(cccc1)nc2)N)=O

Name:

(betaS)-beta-methyl-L-tryptophan

ZINC:

ZINC000001601574

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).