BioLiP

PDB

BioLiP

PDB CCD ID:

TY0

Number of entries in BioLiP:

Chemical formula:

C14 H21 N O3

InChI:

InChI=1S/C14H21NO3/c1-14(2,3)18-11-6-4-10(5-7-11)8-12(15)13(17)9-16/h4-7,12,16H,8-9,15H2,1-3H3/t12-/m0/s1

InChIKey:

IXPVTSUBBSRKIT-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(C)Oc1ccc(C[C@H](N)C(=O)CO)cc1
OpenEye OEToolkits 1.7.0	CC(C)(C)Oc1ccc(cc1)C[C@@H](C(=O)CO)N
ACDLabs 12.01	O=C(CO)C(N)Cc1ccc(OC(C)(C)C)cc1
OpenEye OEToolkits 1.7.0	CC(C)(C)Oc1ccc(cc1)CC(C(=O)CO)N
CACTVS 3.370	CC(C)(C)Oc1ccc(C[CH](N)C(=O)CO)cc1

Name:

(3S)-3-amino-4-(4-tert-butoxyphenyl)-1-hydroxybutan-2-one;
Z-Phe-Tyr(OBut)-COCHO

ZINC:

ZINC000098209477

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).