BioLiP

PDB

BioLiP

PDB CCD ID:

615

Number of entries in BioLiP:

Chemical formula:

C28 H25 N3 O4

InChI:

InChI=1S/C28H25N3O4/c29-27(33)28(16-23(28)26(32)31-34)15-18-10-12-21(13-11-18)35-17-20-14-25(19-6-2-1-3-7-19)30-24-9-5-4-8-22(20)24/h1-14,23,34H,15-17H2,(H2,29,33)(H,31,32)/t23-,28+/m1/s1

InChIKey:

BKHGWMSYWJIRLD-LXFBAYGMSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NO)C1CC1(C(=O)N)Cc5ccc(OCc2c4ccccc4nc(c2)c3ccccc3)cc5
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)CC5(CC5C(=O)NO)C(=O)N
OpenEye OEToolkits 1.5.0	c1ccc(cc1)c2cc(c3ccccc3n2)COc4ccc(cc4)CC5(C[C@@H]5C(=O)NO)C(=O)N
CACTVS 3.341	NC(=O)[C]1(C[CH]1C(=O)NO)Cc2ccc(OCc3cc(nc4ccccc34)c5ccccc5)cc2
CACTVS 3.341	NC(=O)[C@]1(C[C@@H]1C(=O)NO)Cc2ccc(OCc3cc(nc4ccccc34)c5ccccc5)cc2

Name:

(1R,2S)-N~2~-hydroxy-1-{4-[(2-phenylquinolin-4-yl)methoxy]benzyl}cyclopropane-1,2-dicarboxamide

ChEMBL:

CHEMBL461221

ZINC:

ZINC000040393256

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).