BioLiP

PDB

BioLiP

PDB CCD ID:

A1IZN

Number of entries in BioLiP:

Chemical formula:

C29 H29 N3 O7

InChI:

InChI=1S/C29H29N3O7/c1-36-24-14-22-23(30-16-21-5-3-11-32(21)28(22)34)15-25(24)38-12-4-6-27(33)31-20-9-7-18(8-10-20)19-13-26(39-17-19)29(35)37-2/h7-10,13-17,21H,3-6,11-12H2,1-2H3,(H,31,33)/t21-/m0/s1

InChIKey:

SBCBEBUCXIOICC-NRFANRHFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N=C[CH]5CCCN5C(=O)c4cc3OC)cc2
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N=CC5CCCN5C2=O
OpenEye OEToolkits 2.0.7	COc1cc2c(cc1OCCCC(=O)Nc3ccc(cc3)c4cc(oc4)C(=O)OC)N=C[C@@H]5CCCN5C2=O
CACTVS 3.385	COC(=O)c1occ(c1)c2ccc(NC(=O)CCCOc3cc4N=C[C@@H]5CCCN5C(=O)c4cc3OC)cc2

Name:

methyl 4-[4-[4-[[(6aS)-2-methoxy-11-oxidanylidene-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]furan-2-carboxylate;
(5S)-N-[(1S,2R)-3-[(6-Benzothiazolylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]-2-oxo-3-[2-(trifluoromethyl)phenyl]oxazolidine-5-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).