BioLiP

PDB

BioLiP

PDB CCD ID:

A1AS5

Number of entries in BioLiP:

Chemical formula:

C15 H19 Cl F N5 O2

InChI:

InChI=1S/C15H19ClFN5O2/c16-11-4-3-10(6-12(11)17)21-14(24)9-2-1-5-22(8-9)13(23)7-20-15(18)19/h3-4,6,9H,1-2,5,7-8H2,(H,21,24)(H4,18,19,20)/t9-/m0/s1

InChIKey:

NBLPJIDEKHAZOD-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)CNC(=N)N)F)Cl
CACTVS 3.385	NC(=N)NCC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
OpenEye OEToolkits 2.0.7	[H]/N=C(/N)\NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
ACDLabs 12.01	O=C(CNC(=N)N)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
CACTVS 3.385	NC(=N)NCC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2

Name:

(3S)-1-(N-carbamimidoylglycyl)-N-(4-chloro-3-fluorophenyl)piperidine-3-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).