BioLiP

PDB

BioLiP

PDB CCD ID:

IL1

Number of entries in BioLiP:

Chemical formula:

C42 H35 N11 O9

InChI:

InChI=1S/C42H35N11O9/c1-22(2)62-36-31(16-13-30(35(36)54)38(56)47-26-9-7-25(8-10-26)42(60)61)50-39(57)32-15-12-28(20-45-32)49-41(59)34(17-29-21-46-53-52-29)51-40(58)33-14-11-27(19-44-33)48-37(55)24-5-3-23(18-43)4-6-24/h3-16,19-22,34,54H,17H2,1-2H3,(H,47,56)(H,48,55)(H,49,59)(H,50,57)(H,51,58)(H,60,61)(H,46,52,53)/t34-/m0/s1

InChIKey:

JOTLSOCKRKDRJG-UMSFTDKQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)Oc1c(ccc(c1O)C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)c3ccc(cn3)NC(=O)[C@H](Cc4c[nH]nn4)NC(=O)c5ccc(cn5)NC(=O)c6ccc(cc6)C#N
CACTVS 3.385	CC(C)Oc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)[C@H](Cc3c[nH]nn3)NC(=O)c4ccc(NC(=O)c5ccc(cc5)C#N)cn4)cn2)C(=O)Nc6ccc(cc6)C(O)=O
OpenEye OEToolkits 2.0.7	CC(C)Oc1c(ccc(c1O)C(=O)Nc2ccc(cc2)C(=O)O)NC(=O)c3ccc(cn3)NC(=O)C(Cc4c[nH]nn4)NC(=O)c5ccc(cn5)NC(=O)c6ccc(cc6)C#N
CACTVS 3.385	CC(C)Oc1c(O)c(ccc1NC(=O)c2ccc(NC(=O)[CH](Cc3c[nH]nn3)NC(=O)c4ccc(NC(=O)c5ccc(cc5)C#N)cn4)cn2)C(=O)Nc6ccc(cc6)C(O)=O

Name:

4-[[4-[[5-[[(2S)-2-[[5-[(4-cyanophenyl)carbonylamino]pyridin-2-yl]carbonylamino]-3-(1H-1,2,3-triazol-4-yl)propanoyl]amino]pyridin-2-yl]carbonylamino]-2-oxidanyl-3-propan-2-yloxy-phenyl]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).