BioLiP

PDB

BioLiP

PDB CCD ID:

VRW

Number of entries in BioLiP:

Chemical formula:

C23 H19 Cl2 N3 O4

InChI:

InChI=1S/C23H19Cl2N3O4/c24-16-6-12(8-18(27)23(29)30)7-17(25)21(16)31-11-14-9-15(26)10-19-20(14)32-22(28-19)13-4-2-1-3-5-13/h1-7,9-10,18H,8,11,26-27H2,(H,29,30)/t18-/m0/s1

InChIKey:

XNRZJPQTMQZBCE-SFHVURJKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](Cc1cc(Cl)c(OCc2cc(N)cc3nc(oc23)c4ccccc4)c(Cl)c1)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2nc3cc(cc(c3o2)COc4c(cc(cc4Cl)C[C@@H](C(=O)O)N)Cl)N
CACTVS 3.385	N[C@@H](Cc1cc(Cl)c(OCc2cc(N)cc3nc(oc23)c4ccccc4)c(Cl)c1)C(O)=O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)c2nc3cc(cc(c3o2)COc4c(cc(cc4Cl)CC(C(=O)O)N)Cl)N

Name:

Nanvuranlat;
(2~{S})-2-azanyl-3-[4-[(5-azanyl-2-phenyl-1,3-benzoxazol-7-yl)methoxy]-3,5-bis(chloranyl)phenyl]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).