BioLiP

PDB

BioLiP

PDB CCD ID:

PBH

Number of entries in BioLiP:

Chemical formula:

C34 H40 N6 O4

InChI:

InChI=1S/C34H40N6O4/c1-38-13-15-39(16-14-38)24-8-11-28-30(19-24)37-33(36-28)23-6-9-26(10-7-23)43-17-4-18-44-32-21-29-27(20-31(32)42-2)34(41)40-12-3-5-25(40)22-35-29/h6-11,19-21,25,35H,3-5,12-18,22H2,1-2H3,(H,36,37)/t25-/m0/s1

InChIKey:

FHYBNKKZFOFFND-VWLOTQADSA-N

SMILES:

Software	SMILES
CACTVS 3.352	COc1cc2C(=O)N3CCC[CH]3CNc2cc1OCCCOc4ccc(cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7
CACTVS 3.352	COc1cc2C(=O)N3CCC[C@H]3CNc2cc1OCCCOc4ccc(cc4)c5[nH]c6cc(ccc6n5)N7CCN(C)CC7
OpenEye OEToolkits 1.7.0	CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)OCCCOc5cc6c(cc5OC)C(=O)N7CCCC7CN6
OpenEye OEToolkits 1.7.0	CN1CCN(CC1)c2ccc3c(c2)[nH]c(n3)c4ccc(cc4)OCCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7CN6

Name:

(11aS)-7-methoxy-8-(3-{4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy}propoxy)-1,2,3,10,11,11a-hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

ZINC:

ZINC000058638368

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).