BioLiP

PDB

BioLiP

PDB CCD ID:

LOR

Number of entries in BioLiP:

Chemical formula:

C16 H18 Cl N3 O4

InChI:

InChI=1S/C16H18ClN3O4/c17-10-6-7-11(19-14(10)16(23)24)12(8-21)20-15(22)13(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7,18H2,(H,20,22)(H,23,24)/t10-,11+,12+,13+/m0/s1

InChIKey:

DRTWKGBDHBOYMS-UMSGYPCISA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](C(=O)N[CH](C=O)[CH]1CC[CH](Cl)C(=N1)C(O)=O)c2ccccc2
OpenEye OEToolkits 1.7.2	c1ccc(cc1)C(C(=O)NC(C=O)C2CCC(C(=N2)C(=O)O)Cl)N
ACDLabs 12.01	O=C(O)C2=NC(C(NC(=O)C(c1ccccc1)N)C=O)CCC2Cl
OpenEye OEToolkits 1.7.2	c1ccc(cc1)[C@H](C(=O)N[C@H](C=O)[C@H]2CCC(C(=N2)C(=O)O)Cl)N
CACTVS 3.370	N[C@@H](C(=O)N[C@H](C=O)[C@H]1CC[C@H](Cl)C(=N1)C(O)=O)c2ccccc2

Name:

LORACABEF (Open form);
(3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic acid

ZINC:

ZINC000015529318

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).