BioLiP

PDB

BioLiP

PDB CCD ID:

RWX

Number of entries in BioLiP:

Chemical formula:

C19 H21 Br Cl N7 O4 S

InChI:

InChI=1S/C19H21BrClN7O4S/c1-8-12(21)11(20)13(24-8)17(29)25-9-4-5-28(6-10(9)32-3)19-26-14(15(33-19)18(30)31)16-22-7-23-27(16)2/h7,9-10,24H,4-6H2,1-3H3,(H,25,29)(H,30,31)/t9-,10+/m1/s1

InChIKey:

IXOKPDRRYHAGRW-ZJUUUORDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1c(Cl)c(nc1C(=O)NC4C(OC)CN(c2nc(c(s2)C(=O)O)c3ncnn3C)CC4)C
OpenEye OEToolkits 1.9.2	Cc1c(c(c([nH]1)C(=O)NC2CCN(CC2OC)c3nc(c(s3)C(=O)O)c4ncnn4C)Br)Cl
OpenEye OEToolkits 1.9.2	Cc1c(c(c([nH]1)C(=O)N[C@@H]2CCN(C[C@@H]2OC)c3nc(c(s3)C(=O)O)c4ncnn4C)Br)Cl
CACTVS 3.385	CO[CH]1CN(CC[CH]1NC(=O)c2[nH]c(C)c(Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C
CACTVS 3.385	CO[C@H]1CN(CC[C@H]1NC(=O)c2[nH]c(C)c(Cl)c2Br)c3sc(C(O)=O)c(n3)c4ncnn4C

Name:

2-[(3S,4R)-4-[(3-bromanyl-4-chloranyl-5-methyl-1H-pyrrol-2-yl)carbonylamino]-3-methoxy-piperidin-1-yl]-4-(2-methyl-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxylic acid

ZINC:

ZINC000068207424

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).