BioLiP

PDB

BioLiP

PDB CCD ID:

RNZ

Number of entries in BioLiP:

Chemical formula:

C29 H37 N2 O2

InChI:

InChI=1S/C29H36N2O2/c1-29(2,3)21-30-20-26(32)25(19-22-13-7-4-8-14-22)31-28(33)27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-27,30,32H,19-21H2,1-3H3,(H,31,33)/p+1/t25-,26+/m0/s1

InChIKey:

SGKQSSMGZUXLMP-IZZNHLLZSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(C)C[NH2+]C[C@H]([C@H](Cc1ccccc1)NC(=O)C(c2ccccc2)c3ccccc3)O
OpenEye OEToolkits 2.0.7	CC(C)(C)C[NH2+]CC(C(Cc1ccccc1)NC(=O)C(c2ccccc2)c3ccccc3)O
CACTVS 3.385	CC(C)(C)C[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(c2ccccc2)c3ccccc3
CACTVS 3.385	CC(C)(C)C[NH2+]C[CH](O)[CH](Cc1ccccc1)NC(=O)C(c2ccccc2)c3ccccc3

Name:

2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium

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).