BioLiP

PDB

BioLiP

PDB CCD ID:

BPO

Number of entries in BioLiP:

Chemical formula:

C28 H28 N4 O3

InChI:

InChI=1S/C28H28N4O3/c29-26(30)22-12-7-13-23(18-22)27(34)31-24(19-8-3-1-4-9-19)28(35)32-16-14-21(15-17-32)25(33)20-10-5-2-6-11-20/h1-13,18,21,24H,14-17H2,(H3,29,30)(H,31,34)/t24-/m1/s1

InChIKey:

SEXVRUMCMJFNTJ-XMMPIXPASA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(N2CCC(C(=O)c1ccccc1)CC2)C(c3ccccc3)NC(=O)c4cccc(C(=[N@H])N)c4
OpenEye OEToolkits 1.5.0	[H]N=C(c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccccc4)N
OpenEye OEToolkits 1.5.0	[H]/N=C(\c1cccc(c1)C(=O)N[C@H](c2ccccc2)C(=O)N3CCC(CC3)C(=O)c4ccccc4)/N
CACTVS 3.341	NC(=N)c1cccc(c1)C(=O)N[CH](C(=O)N2CC[CH](CC2)C(=O)c3ccccc3)c4ccccc4
CACTVS 3.341	NC(=N)c1cccc(c1)C(=O)N[C@@H](C(=O)N2CC[C@H](CC2)C(=O)c3ccccc3)c4ccccc4

Name:

3-[(Z)-AMINO(IMINO)METHYL]-N-[2-(4-BENZOYL-1-PIPERIDINYL)-2-OXO-1-PHENYLETHYL]BENZAMIDE

ChEMBL:

CHEMBL283765

ZINC:

ZINC000003870904

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).