BioLiP

PDB

BioLiP

PDB CCD ID:

7J1

Number of entries in BioLiP:

Chemical formula:

C32 H34 N4 O5

InChI:

InChI=1S/C32H34N4O5/c1-41-22-28(31(39)33-21-25-14-9-13-24-12-5-6-15-26(24)25)35-32(40)27(20-30(38)36-18-7-8-19-36)34-29(37)17-16-23-10-3-2-4-11-23/h2-15,18-19,27-28H,16-17,20-22H2,1H3,(H,33,39)(H,34,37)(H,35,40)/t27-,28-/m0/s1

InChIKey:

MQUOXGJRURBMAU-NSOVKSMOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	COC[C@@H](C(=O)NCc1cccc2c1cccc2)NC(=O)[C@H](CC(=O)n3cccc3)NC(=O)CCc4ccccc4
CACTVS 3.385	COC[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34
OpenEye OEToolkits 2.0.6	COCC(C(=O)NCc1cccc2c1cccc2)NC(=O)C(CC(=O)n3cccc3)NC(=O)CCc4ccccc4
ACDLabs 12.01	C(CCc1ccccc1)(=O)NC(C(=O)NC(C(NCc2c3c(ccc2)cccc3)=O)COC)CC(n4cccc4)=O
CACTVS 3.385	COC[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)CCc2ccccc2)C(=O)NCc3cccc4ccccc34

Name:

(2S)-N-{(2S)-3-methoxy-1-[(naphthalen-1-ylmethyl)amino]-1-oxopropan-2-yl}-4-oxo-2-[(3-phenylpropanoyl)amino]-4-(1H-pyrrol-1-yl)butanamide (non-preferred name)

ZINC:

ZINC000584905406

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).