BioLiP

PDB

BioLiP

PDB CCD ID:

PVE

Number of entries in BioLiP:

Chemical formula:

C17 H18 N3 O7

InChI:

InChI=1S/C17H17N3O7/c21-12-6-8-5-9(19-14(23)1-2-15(24)25)16-18-4-3-10(17(26)27)20(16)11(8)7-13(12)22/h5-7,10H,1-4H2,(H5,18,19,21,22,23,24,25,26,27)/p+1/t10-/m0/s1

InChIKey:

PKIXPGNFUHEBHN-JTQLQIEISA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCCC3C(=O)O)O)O
CACTVS 3.341	OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[CH](CCNc13)C(O)=O
OpenEye OEToolkits 1.5.0	c1c2cc(c(cc2[n+]3c(c1NC(=O)CCC(=O)O)NCC[C@H]3C(=O)O)O)O
CACTVS 3.341	OC(=O)CCC(=O)Nc1cc2cc(O)c(O)cc2[n+]3[C@@H](CCNc13)C(O)=O
ACDLabs 10.04	O=C(O)CCC(=O)Nc1cc3c([n+]2c1NCCC2C(=O)O)cc(O)c(O)c3

Name:

(1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOYL)AMINO]-8,9-DIHYDROXY-1,2,3,4-TETRAHYDROPYRIMIDO[1,2-A]QUINOLIN-11-IUM

ZINC:

ZINC000103554187

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).