BioLiP

PDB

BioLiP

PDB CCD ID:

A1CZW

Number of entries in BioLiP:

Chemical formula:

C38 H46 N6 O5

InChI:

InChI=1S/C38H46N6O5/c1-26-20-30(12-17-39-26)31-7-5-29-11-13-38(49-36(29)27(31)2)14-18-43(19-15-38)21-32-28(4-3-16-40-32)6-8-33(45)41-42-34(46)9-10-35(47)44-22-37(23-44)24-48-25-37/h3-5,7,12,16-17,20H,6,8-11,13-15,18-19,21-25H2,1-2H3,(H,41,45)(H,42,46)

InChIKey:

FOXKCTVUOUVVFM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5c(cccn5)CCC(=O)NNC(=O)CCC(=O)N6CC7(C6)COC7
ACDLabs 14.52	O=C(CCC(=O)NNC(=O)CCc1cccnc1CN1CCC2(CC1)CCc1ccc(c3ccnc(C)c3)c(C)c1O2)N1CC2(COC2)C1
CACTVS 3.385	Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5ncccc5CCC(=O)NNC(=O)CCC(=O)N6CC7(COC7)C6)Oc3c2C

Name:

N'-[3-(2-{[(7M)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide

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).