BioLiP

PDB

BioLiP

PDB CCD ID:

JFF

Number of entries in BioLiP:

Chemical formula:

C19 H26 Cl N5 O6 S

InChI:

InChI=1S/C19H26ClN5O6S/c20-7-15(26)23-5-6-24-17(27)12-3-1-11(2-4-12)16(13(8-21)9-22)32-10-14(18(28)29)25-19(30)31/h1-4,14,25H,5-10,21-22H2,(H,23,26)(H,24,27)(H,28,29)(H,30,31)

InChIKey:

SHRIZMDECXYRNC-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=C(CN)CN)SCC(C(=O)O)NC(=O)O)C(=O)NCCNC(=O)CCl
CACTVS 3.385	NCC(CN)=C(SCC(NC(O)=O)C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(=C(CN)CN)SC[C@H](C(=O)O)NC(=O)O)C(=O)NCCNC(=O)CCl

Name:

(2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid

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).