BioLiP

PDB

BioLiP

PDB CCD ID:

JX5

Number of entries in BioLiP:

Chemical formula:

C20 H25 I N4 O9

InChI:

InChI=1S/C20H25IN4O9/c21-12-5-3-11(4-6-12)17(29)22-9-1-2-15(26)24-14(19(32)33)10-23-20(34)25-13(18(30)31)7-8-16(27)28/h3-6,13-14H,1-2,7-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14+/m0/s1

InChIKey:

AOGSPOQTLUVJFT-UONOGXRCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)NCCCC(=O)NC(CNC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)I
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=O)NCCCC(=O)N[C@H](CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)I
CACTVS 3.385	OC(=O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O
CACTVS 3.385	OC(=O)CC[CH](NC(=O)NC[CH](NC(=O)CCCNC(=O)c1ccc(I)cc1)C(O)=O)C(O)=O

Name:

(2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid

ChEMBL:

CHEMBL4590944

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).