BioLiP

PDB

BioLiP

PDB CCD ID:

Q67

Number of entries in BioLiP:

Chemical formula:

C21 H16 Cl2 N4 O2

InChI:

InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1

InChIKey:

IMBVKBZWLRXRAW-LBPRGKRZSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
CACTVS 3.385	C[CH](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
CACTVS 3.385	C[C@H](Nc1cccc(Cl)c1Cl)C(=O)Nc2ccc3oc(nc3c2)c4ccncc4
OpenEye OEToolkits 1.9.2	CC(C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl
OpenEye OEToolkits 1.9.2	C[C@@H](C(=O)Nc1ccc2c(c1)nc(o2)c3ccncc3)Nc4cccc(c4Cl)Cl

Name:

N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide

ChEMBL:

CHEMBL2348794

ZINC:

ZINC000095602824

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).