BioLiP

PDB

BioLiP

PDB CCD ID:

1C1

Number of entries in BioLiP:

Chemical formula:

C19 H20 Cl F N5 O2

InChI:

InChI=1S/C19H19ClFN5O2/c20-14-6-5-12(8-15(14)21)25-17(27)18(28)26-16-11(9-24-19(22)23)7-10-3-1-2-4-13(10)16/h1-6,8,11,16H,7,9H2,(H,25,27)(H,26,28)(H4,22,23,24)/p+1/t11-,16-/m1/s1

InChIKey:

PZYMVIYVOCOSHZ-BDJLRTHQSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)CC(C2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=[NH2+])N
OpenEye OEToolkits 1.7.6	c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=[NH2+])N
ACDLabs 12.01	Clc1ccc(cc1F)NC(=O)C(=O)NC3c2ccccc2CC3CNC(=[NH2+])\N
CACTVS 3.370	NC(=[NH2+])NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3
CACTVS 3.370	NC(=[NH2+])NC[CH]1Cc2ccccc2[CH]1NC(=O)C(=O)Nc3ccc(Cl)c(F)c3

Name:

amino({[(1R,2R)-1-({[(4-chloro-3-fluorophenyl)amino](oxo)acetyl}amino)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methanimi nium;
[amino({[(1R,2R)-1-{[(4-chloro-3- fluorophenyl)carbamoyl]formamido}-2,3-dihydro-1H- inden-2-yl]methyl}amino)methylidene]azanium

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).