BioLiP

PDB

BioLiP

PDB CCD ID:

BQD

Number of entries in BioLiP:

Chemical formula:

C18 H19 Br N2 O3

InChI:

InChI=1S/C18H19BrN2O3/c1-2-16(23)21-8-7-15(22)17(21)18(24)20-14-6-4-11-9-13(19)5-3-12(11)10-14/h3-6,9-10,15,17,22H,2,7-8H2,1H3,(H,20,24)/t15-,17+/m1/s1

InChIKey:

MFZHXIHGHGFXNJ-WBVHZDCISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N1CCC(C1C(=O)Nc2ccc3cc(ccc3c2)Br)O
CACTVS 3.385	CCC(=O)N1CC[C@@H](O)[C@H]1C(=O)Nc2ccc3cc(Br)ccc3c2
OpenEye OEToolkits 2.0.6	CCC(=O)N1CC[C@H]([C@H]1C(=O)Nc2ccc3cc(ccc3c2)Br)O
CACTVS 3.385	CCC(=O)N1CC[CH](O)[CH]1C(=O)Nc2ccc3cc(Br)ccc3c2
ACDLabs 12.01	C3C(C(C(=O)Nc2cc1ccc(cc1cc2)Br)N(C(CC)=O)C3)O

Name:

(3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide

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).