BioLiP

PDB

BioLiP

PDB CCD ID:

NVC

Number of entries in BioLiP:

Chemical formula:

C19 H25 N3 O4

InChI:

InChI=1S/C19H25N3O4/c1-2-3-7-14(12-21(25)13-23)19(24)22-11-6-9-16(22)18-20-15-8-4-5-10-17(15)26-18/h4-5,8,10,13-14,16,25H,2-3,6-7,9,11-12H2,1H3/t14-,16+/m1/s1

InChIKey:

QDDZLTVSNABZIK-ZBFHGGJFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c2oc3ccccc3n2
CACTVS 3.341	CCCC[CH](CN(O)C=O)C(=O)N1CCC[CH]1c2oc3ccccc3n2
ACDLabs 10.04	O=CN(O)CC(C(=O)N3CCCC3c1nc2ccccc2o1)CCCC
OpenEye OEToolkits 1.5.0	CCCC[C@H](CN(C=O)O)C(=O)N1CCC[C@H]1c2nc3ccccc3o2
OpenEye OEToolkits 1.5.0	CCCCC(CN(C=O)O)C(=O)N1CCCC1c2nc3ccccc3o2

Name:

N-[(2R)-2-{[(2S)-2-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]carbonyl}hexyl]-N-hydroxyformamide

ChEMBL:

CHEMBL506649

DrugBank:

DB08310

ZINC:

ZINC000040980708

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).