BioLiP

PDB

BioLiP

PDB CCD ID:

AV8

Number of entries in BioLiP:

Chemical formula:

C21 H20 N2 O7

InChI:

InChI=1S/C21H20N2O7/c1-6-3-4-8-7(2)9-5-10-14(22)17(26)13(20(23)29)19(28)21(10,30)18(27)12(9)16(25)11(8)15(6)24/h3-4,10,14,24-26,30H,5,22H2,1-2H3,(H2,23,29)/t10-,14+,21-/m1/s1

InChIKey:

RKOLRLPHCAUUDK-JTWCOAEXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccc2c(C)c3C[CH]4[CH](N)C(=C(C(N)=O)C(=O)[C]4(O)C(=O)c3c(O)c2c1O)O
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c3c(c(c2c1O)O)C(=O)C4(C(C3)C(C(=C(C4=O)C(=O)N)O)N)O)C
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c3c(c(c2c1O)O)C(=O)[C@@]4([C@H](C3)[C@@H](C(=C(C4=O)C(=O)N)O)N)O)C
CACTVS 3.385	Cc1ccc2c(C)c3C[C@@H]4[C@H](N)C(=C(C(N)=O)C(=O)[C@]4(O)C(=O)c3c(O)c2c1O)O

Name:

2-carboxamido-2-deacetyl-chelocardin;
(4S,4aR,12aR)-4-azanyl-6,9-dimethyl-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide;
amido-chelocardin

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).