BioLiP

PDB

BioLiP

PDB CCD ID:

FG1

Number of entries in BioLiP:

Chemical formula:

C18 H23 Br N4 O7

InChI:

InChI=1S/C18H23BrN4O7/c19-9-15(26)20-8-6-14(25)23-13(10-24)16(27)21-7-5-11-1-3-12(4-2-11)22-17(28)18(29)30/h1-4,13,24H,5-10H2,(H,20,26)(H,21,27)(H,22,28)(H,23,25)(H,29,30)/t13-/m0/s1

InChIKey:

IYAWTDCWUJJPHZ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1cc(ccc1CCNC(=O)C(CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O
ACDLabs 10.04	O=C(Nc1ccc(cc1)CCNC(=O)C(NC(=O)CCNC(=O)CBr)CO)C(=O)O
CACTVS 3.341	OC[C@H](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1
OpenEye OEToolkits 1.5.0	c1cc(ccc1CCNC(=O)[C@H](CO)NC(=O)CCNC(=O)CBr)NC(=O)C(=O)O
CACTVS 3.341	OC[CH](NC(=O)CCNC(=O)CBr)C(=O)NCCc1ccc(NC(=O)C(O)=O)cc1

Name:

N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID

DrugBank:

DB02784

ZINC:

ZINC000012502600

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).