BioLiP

PDB

BioLiP

PDB CCD ID:

A1I46

Number of entries in BioLiP:

Chemical formula:

C28 H35 N5 O4

InChI:

InChI=1S/C28H35N5O4/c1-31-12-14-32(15-13-31)21-9-7-20(8-10-21)30-27(34)6-4-16-37-26-18-24-23(17-25(26)36-2)28(35)33-11-3-5-22(33)19-29-24/h7-10,17-19,22H,3-6,11-16H2,1-2H3,(H,30,34)

InChIKey:

JXQXXIXJPNRKQK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCC[C@H]5C=N4
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2ccc(cc2)NC(=O)CCCOc3cc4c(cc3OC)C(=O)N5CCCC5C=N4
CACTVS 3.385	COc1cc2C(=O)N3CCC[C@H]3C=Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5
CACTVS 3.385	COc1cc2C(=O)N3CCC[CH]3C=Nc2cc1OCCCC(=O)Nc4ccc(cc4)N5CCN(C)CC5

Name:

4-[[(6~{a}~{S})-2-methoxy-11-oxidanylidene-6~{a},7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]butanamide

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).