BioLiP

PDB

BioLiP

PDB CCD ID:

Q4M

Number of entries in BioLiP:

Chemical formula:

C21 H18 Cl N3 O2

InChI:

InChI=1S/C21H18ClN3O2/c1-27-14-2-3-16-12(8-14)9-18(24-16)21(26)25-11-13(10-22)20-15-6-7-23-17(15)4-5-19(20)25/h2-9,13,23-24H,10-11H2,1H3/t13-/m1/s1

InChIKey:

ZHFAARVXMYJTEZ-CYBMUJFWSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc2[nH]c(cc2c1)C(=O)N3C[CH](CCl)c4c3ccc5[nH]ccc45
ACDLabs 12.01	c54c(cc(C(N2CC(c1c3c(ccc12)ncc3)CCl)=O)n4)cc(cc5)OC
CACTVS 3.385	COc1ccc2[nH]c(cc2c1)C(=O)N3C[C@@H](CCl)c4c3ccc5[nH]ccc45
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)cc([nH]2)C(=O)N3CC(c4c3ccc5c4cc[nH]5)CCl
OpenEye OEToolkits 2.0.7	COc1ccc2c(c1)cc([nH]2)C(=O)N3C[C@H](c4c3ccc5c4cc[nH]5)CCl

Name:

[(1S)-1-(chloromethyl)-1,6-dihydropyrrolo[3,2-e]indol-3(2H)-yl](5-methoxy-1H-indol-2-yl)methanone

ZINC:

ZINC000043201728

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).