BioLiP

PDB

BioLiP

PDB CCD ID:

TCQ

Number of entries in BioLiP:

Chemical formula:

C18 H19 N2 O4

InChI:

InChI=1S/C18H18N2O4/c19-13(18(23)24)6-11-7-15(17(22)9-16(11)21)20-14-8-12(14)10-4-2-1-3-5-10/h1-5,7,9,12-14,22H,6,8,19H2,(H,23,24)/p+1/b20-15+/t12-,13+,14+/m1/s1

InChIKey:

VSWJBNYRCGPQPJ-SYLCOIDOSA-O

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](CC1=CC(=[NH+][C@H]2C[C@@H]2c3ccccc3)C(=CC1=O)O)C(O)=O
OpenEye OEToolkits 1.7.2	c1ccc(cc1)C2CC2[NH+]=C3C=C(C(=O)C=C3O)CC(C(=O)O)N
CACTVS 3.370	N[CH](CC1=CC(=[NH+][CH]2C[CH]2c3ccccc3)C(=CC1=O)O)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CC=3C(=O)C=C(O)\C(=[NH+]\C2CC2c1ccccc1)C=3
OpenEye OEToolkits 1.7.2	c1ccc(cc1)[C@H]2C[C@@H]2/[NH+]=C/3\C=C(C(=O)C=C3O)C[C@@H](C(=O)O)N

Name:

(1S,2R)-N-{(1E)-5-[(2S)-2-amino-2-carboxyethyl]-2-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene}-2-phenylcyclopropanaminium

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).