BioLiP

PDB

BioLiP

PDB CCD ID:

IBA

Number of entries in BioLiP:

Chemical formula:

C18 H27 N3 O4

InChI:

InChI=1S/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1

InChIKey:

ZEZFFRWWHKSMEB-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CCC(CC)Nc1cc(ccc1N2C(=O)CCC2(CN)CO)C(=O)O
ACDLabs 10.04	O=C(O)c1cc(c(cc1)N2C(=O)CCC2(CN)CO)NC(CC)CC
OpenEye OEToolkits 1.5.0	CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(=O)O
CACTVS 3.341	CCC(CC)Nc1cc(ccc1N2C(=O)CC[C]2(CN)CO)C(O)=O
CACTVS 3.341	CCC(CC)Nc1cc(ccc1N2C(=O)CC[C@@]2(CN)CO)C(O)=O

Name:

4-[(2R)-2-(AMINOMETHYL)-2-(HYDROXYMETHYL)-5-OXOPYRROLIDIN-1-YL]-3-[(1-ETHYLPROPYL)AMINO]BENZOIC ACID;
1-(4-CARBOXY-2-(3-PENTYLAMINO)PHENYL)-5-AMINOMETHYL-5-HYDROXYMETHYL-PYRROLIDIN-2-ONE

ZINC:

ZINC000003639975

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).