BioLiP

PDB

BioLiP

PDB CCD ID:

KRZ

Number of entries in BioLiP:

Chemical formula:

C20 H25 I N4 O9

InChI:

InChI=1S/C20H25IN4O9/c21-12-3-1-11(2-4-12)17(29)22-10-8-15(26)24-14(19(32)33)7-9-23-20(34)25-13(18(30)31)5-6-16(27)28/h1-4,13-14H,5-10H2,(H,22,29)(H,24,26)(H,27,28)(H,30,31)(H,32,33)(H2,23,25,34)/t13-,14-/m0/s1

InChIKey:

GMICYHSMDRPTBB-KBPBESRZSA-N

SMILES:

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

Name:

(2~{S})-2-[[(3~{S})-3-[3-[(4-iodophenyl)carbonylamino]propanoylamino]-4-oxidanyl-4-oxidanylidene-butyl]carbamoylamino]pentanedioic acid

ChEMBL:

CHEMBL4471968

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).