BioLiP

PDB

BioLiP

PDB CCD ID:

A1A4Q

Number of entries in BioLiP:

Chemical formula:

C22 H16 Cl N3 O5

InChI:

InChI=1S/C22H16ClN3O5/c1-25-19(27)21(29)15-12-9-10(23)7-8-13(12)24-16(15)17-18(31-2)11-5-3-4-6-14(11)26(17)22(21,30)20(25)28/h3-9,24,29-30H,1-2H3/t21-,22+/m1/s1

InChIKey:

DHOZHQLTBYYIIG-YADHBBJMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1C(=O)C2(c3c4cc(ccc4[nH]c3-c5c(c6ccccc6n5C2(C1=O)O)OC)Cl)O
OpenEye OEToolkits 2.0.7	CN1C(=O)[C@@]2(c3c4cc(ccc4[nH]c3-c5c(c6ccccc6n5[C@@]2(C1=O)O)OC)Cl)O
ACDLabs 14.52	Clc1ccc2[NH]c3c4c(OC)c5ccccc5n4C4(O)C(=O)N(C)C(=O)C4(O)c3c2c1
CACTVS 3.385	COc1c2ccccc2n3c1c4[nH]c5ccc(Cl)cc5c4[C]6(O)C(=O)N(C)C(=O)[C]36O
CACTVS 3.385	COc1c2ccccc2n3c1c4[nH]c5ccc(Cl)cc5c4[C@@]6(O)C(=O)N(C)C(=O)[C@@]36O

Name:

Cladoniamide A

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).