BioLiP

PDB

BioLiP

PDB CCD ID:

A1A5S

Number of entries in BioLiP:

Chemical formula:

C16 H21 Cl N2 O3

InChI:

InChI=1S/C16H21ClN2O3/c1-16(2,14(20)8-17)19-9-10(7-12(18)15(21)22)11-5-3-4-6-13(11)19/h3-6,9,12,14,20H,7-8,18H2,1-2H3,(H,21,22)/t12-,14+/m0/s1

InChIKey:

HRNBTVXMCIRGCP-GXTWGEPZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)([CH](O)CCl)n1cc(C[CH](N)C(O)=O)c2ccccc12
OpenEye OEToolkits 2.0.7	CC(C)([C@@H](CCl)O)n1cc(c2c1cccc2)C[C@@H](C(=O)O)N
CACTVS 3.385	CC(C)([C@H](O)CCl)n1cc(C[C@H](N)C(O)=O)c2ccccc12
ACDLabs 14.52	O=C(O)C(N)Cc1cn(c2ccccc21)C(C)(C)C(O)CCl
OpenEye OEToolkits 2.0.7	CC(C)(C(CCl)O)n1cc(c2c1cccc2)CC(C(=O)O)N

Name:

1-[(3S)-4-chloro-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan

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).