BioLiP

PDB

BioLiP

PDB CCD ID:

A1D5D

Number of entries in BioLiP:

Chemical formula:

C38 H49 N5 O2

InChI:

InChI=1S/C38H49N5O2/c1-29(19-22-39)27-38(2,3)28-41-36(44)35(26-32-16-11-15-31-14-7-8-18-34(31)32)42-37(45)43(24-20-30-12-5-4-6-13-30)25-21-33-17-9-10-23-40-33/h4-18,23,29,35H,19-22,24-28,39H2,1-3H3,(H,41,44)(H,42,45)/t29-,35+/m1/s1

InChIKey:

MZKKCMXXGCRPGX-UYHPJTEGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CCN)CC(C)(C)CNC(=O)C(Cc1cccc2c1cccc2)NC(=O)N(CCc3ccccc3)CCc4ccccn4
OpenEye OEToolkits 2.0.7	C[C@H](CCN)CC(C)(C)CNC(=O)[C@H](Cc1cccc2c1cccc2)NC(=O)N(CCc3ccccc3)CCc4ccccn4
CACTVS 3.385	C[C@H](CCN)CC(C)(C)CNC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)N(CCc3ccccc3)CCc4ccccn4
CACTVS 3.385	C[CH](CCN)CC(C)(C)CNC(=O)[CH](Cc1cccc2ccccc12)NC(=O)N(CCc3ccccc3)CCc4ccccn4

Name:

(2~{S})-~{N}-[(4~{S})-6-azanyl-2,2,4-trimethyl-hexyl]-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide;
L797591

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).