BioLiP

PDB

BioLiP

PDB CCD ID:

58L

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O2

InChI:

InChI=1S/C16H14N2O2/c19-15-12-8-4-5-9-13(12)17-16(20)14(18-15)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,20)(H,18,19)/t14-/m0/s1

InChIKey:

IOYQGXYNQRRATP-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C[C@H]2C(=O)Nc3ccccc3C(=O)N2
OpenEye OEToolkits 1.9.2	c1ccc(cc1)CC2C(=O)Nc3ccccc3C(=O)N2
CACTVS 3.385	O=C1Nc2ccccc2C(=O)N[CH]1Cc3ccccc3
ACDLabs 12.01	C2(NC(Cc1ccccc1)C(=O)Nc3c2cccc3)=O
CACTVS 3.385	O=C1Nc2ccccc2C(=O)N[C@H]1Cc3ccccc3

Name:

demethylated cyclopeptin

ChEMBL:

CHEMBL233464

ZINC:

ZINC000001420786

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).