BioLiP

PDB

BioLiP

PDB CCD ID:

C8B

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O5

InChI:

InChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1

InChIKey:

PCCPGPMTZJOQFC-PGRDOPGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1C(C(=O)N(C(C1=O)(Cc2ccccc2)O)C)Cc3c[nH]c4c3c(ccc4)[N+](=O)[O-]
CACTVS 3.385	CN1[C@@H](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C@@](O)(Cc4ccccc4)C1=O
OpenEye OEToolkits 2.0.6	CN1[C@H](C(=O)N([C@](C1=O)(Cc2ccccc2)O)C)Cc3c[nH]c4c3c(ccc4)[N+](=O)[O-]
CACTVS 3.385	CN1[CH](Cc2c[nH]c3cccc(c23)[N+]([O-])=O)C(=O)N(C)[C](O)(Cc4ccccc4)C1=O

Name:

(3~{R},6~{S})-1,4-dimethyl-6-[(4-nitro-1~{H}-indol-3-yl)methyl]-3-oxidanyl-3-(phenylmethyl)piperazine-2,5-dione

ChEMBL:

CHEMBL2270639

ZINC:

ZINC000014765775

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).