BioLiP

PDB

BioLiP

PDB CCD ID:

BVM

Number of entries in BioLiP:

Chemical formula:

C36 H34 Cl N7 O7

InChI:

InChI=1S/C36H34ClN7O7/c1-2-51-36(50)24-5-4-17-42(20-24)34(47)29-7-3-6-28-27(29)16-18-43(32(28)33(46)39-26-12-8-22(9-13-26)35(48)49)31(45)15-10-23-19-25(37)11-14-30(23)44-21-38-40-41-44/h3,6-15,19,21,24,32H,2,4-5,16-18,20H2,1H3,(H,39,46)(H,48,49)/b15-10+/t24-,32-/m0/s1

InChIKey:

ZDVKEWAKPHMOKV-WTBNABMMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCOC(=O)C1CCCN(C1)C(=O)c2cccc3c2CCN(C3C(=O)Nc4ccc(cc4)C(=O)O)C(=O)C=Cc5cc(ccc5n6cnnn6)Cl
OpenEye OEToolkits 2.0.6	CCOC(=O)[C@H]1CCCN(C1)C(=O)c2cccc3c2CCN([C@@H]3C(=O)Nc4ccc(cc4)C(=O)O)C(=O)/C=C/c5cc(ccc5n6cnnn6)Cl
CACTVS 3.385	CCOC(=O)[C@H]1CCCN(C1)C(=O)c2cccc3[C@H](N(CCc23)C(=O)\C=C\c4cc(Cl)ccc4n5cnnn5)C(=O)Nc6ccc(cc6)C(O)=O
CACTVS 3.385	CCOC(=O)[CH]1CCCN(C1)C(=O)c2cccc3[CH](N(CCc23)C(=O)C=Cc4cc(Cl)ccc4n5cnnn5)C(=O)Nc6ccc(cc6)C(O)=O

Name:

4-[[(1~{S})-2-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-5-[(3~{S})-3-ethoxycarbonylpiperidin-1-yl]carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]carbonylamino]benzoic acid

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).