BioLiP

PDB

BioLiP

PDB CCD ID:

A1I1I

Number of entries in BioLiP:

Chemical formula:

C37 H35 N5 O5 S

InChI:

InChI=1S/C37H35N5O5S/c1-41-22-25(18-31(41)36(44)40-27-11-12-34-24(17-27)13-16-48-34)23-7-9-26(10-8-23)39-35(43)6-4-15-47-33-20-30-29(19-32(33)46-2)37(45)42-14-3-5-28(42)21-38-30/h7-13,16-22,28H,3-6,14-15H2,1-2H3,(H,39,43)(H,40,44)

InChIKey:

RHYKGQSILIHTTJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2C(=O)N3CCC[CH]3C=Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc7sccc7c6
OpenEye OEToolkits 2.0.7	Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C=N6
OpenEye OEToolkits 2.0.7	Cn1cc(cc1C(=O)Nc2ccc3c(c2)ccs3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7C=N6
CACTVS 3.385	COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc7sccc7c6

Name:

4-[4-[4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-~{N}-(1-benzothiophen-5-yl)-1-methyl-pyrrole-2-carboxamide

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).