BioLiP

PDB

BioLiP

PDB CCD ID:

A1LW5

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N2 O3

InChI:

InChI=1S/C18H17ClN2O3/c1-2-21-8-12(19)13-11(5-6-20-18(13)21)17(24)14-15(22)9-3-4-10(7-9)16(14)23/h5-6,8-10,22H,2-4,7H2,1H3/t9-,10+/m1/s1

InChIKey:

KMKACZIOFPMKQH-ZJUUUORDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCn1cc(c2c1nccc2C(=O)C3=C([C@@H]4CC[C@@H](C4)C3=O)O)Cl
CACTVS 3.385	CCn1cc(Cl)c2c(ccnc12)C(=O)C3=C(O)[CH]4CC[CH](C4)C3=O
OpenEye OEToolkits 2.0.7	CCn1cc(c2c1nccc2C(=O)C3=C(C4CCC(C4)C3=O)O)Cl
CACTVS 3.385	CCn1cc(Cl)c2c(ccnc12)C(=O)C3=C(O)[C@@H]4CC[C@@H](C4)C3=O

Name:

(1~{S},5~{R})-3-(3-chloranyl-1-ethyl-pyrrolo[2,3-b]pyridin-4-yl)carbonyl-4-oxidanyl-bicyclo[3.2.1]oct-3-en-2-one

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).