BioLiP

PDB

BioLiP

PDB CCD ID:

YGB

Number of entries in BioLiP:

Chemical formula:

C19 H21 Cl2 N5 O3

InChI:

InChI=1S/C19H21Cl2N5O3/c20-15-1-11(2-16(21)5-15)10-29-19(28)26-8-13-3-12(4-14(13)9-26)18(27)22-6-17-7-23-25-24-17/h1-2,5,7,12-14H,3-4,6,8-10H2,(H,22,27)(H,23,24,25)/t12?,13-,14?/m0/s1

InChIKey:

DQQUPPOGGCLVBE-MOKVOYLWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cc(cc1Cl)Cl)COC(=O)N2C[C@H]3CC(C[C@H]3C2)C(=O)NCc4cnn[nH]4
OpenEye OEToolkits 2.0.7	c1c(cc(cc1Cl)Cl)COC(=O)N2CC3CC(CC3C2)C(=O)NCc4cnn[nH]4
CACTVS 3.385	Clc1cc(Cl)cc(COC(=O)N2C[C@@H]3CC(C[C@@H]3C2)C(=O)NCc4[nH]nnc4)c1
CACTVS 3.385	Clc1cc(Cl)cc(COC(=O)N2C[CH]3CC(C[CH]3C2)C(=O)NCc4[nH]nnc4)c1
ACDLabs 12.01	O=C(NCc1cnn[NH]1)C1CC2CN(CC2C1)C(=O)OCc1cc(Cl)cc(Cl)c1

Name:

(3,5-dichlorophenyl)methyl (3aR,5r,6aS)-5-{[(1H-1,2,3-triazol-5-yl)methyl]carbamoyl}hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

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).