BioLiP

PDB

BioLiP

PDB CCD ID:

M93

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N2 O3

InChI:

InChI=1S/C16H15ClN2O3/c17-11-1-2-15-13(7-11)12(4-6-22-15)16(21)19-14-8-18-5-3-10(14)9-20/h1-3,5,7-8,12,20H,4,6,9H2,(H,19,21)/t12-/m1/s1

InChIKey:

XLONNNGKPLHXDC-GFCCVEGCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23
ACDLabs 12.01	OCc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cnccc3CO
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cnccc3CO
CACTVS 3.385	OCc1ccncc1NC(=O)[CH]2CCOc3ccc(Cl)cc23

Name:

(4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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).