BioLiP

PDB

BioLiP

PDB CCD ID:

A1D9A

Number of entries in BioLiP:

Chemical formula:

C25 H26 Cl2 N4 O3 S

InChI:

InChI=1S/C25H26Cl2N4O3S/c1-14-13-20(21(15-4-8-17(26)9-5-15)16-6-10-18(27)11-7-16)35-22(14)23(32)31-19(24(33)34)3-2-12-30-25(28)29/h4-11,13,19,21H,2-3,12H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t19-/m0/s1

InChIKey:

OHRIKWUZKGNQKQ-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(sc1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(c2ccc(cc2)Cl)c3ccc(cc3)Cl
CACTVS 3.385	Cc1cc(sc1C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)C(c2ccc(Cl)cc2)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7	Cc1cc(sc1C(=O)NC(CCCN=C(N)N)C(=O)O)C(c2ccc(cc2)Cl)c3ccc(cc3)Cl
CACTVS 3.385	Cc1cc(sc1C(=O)N[CH](CCCN=C(N)N)C(O)=O)C(c2ccc(Cl)cc2)c3ccc(Cl)cc3

Name:

(2~{S})-5-[bis(azanyl)methylideneamino]-2-[[5-[bis(4-chlorophenyl)methyl]-3-methyl-thiophen-2-yl]carbonylamino]pentanoic acid;
JR14a

ChEMBL:

CHEMBL4459627

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).