BioLiP

PDB

BioLiP

PDB CCD ID:

303

Number of entries in BioLiP:

Chemical formula:

C24 H26 N4 O

InChI:

InChI=1S/C24H26N4O/c1-14(2)22-21-13-20(8-7-15(21)9-10-27-22)28-24(29)19-6-4-16-11-18(23(25)26)5-3-17(16)12-19/h3-8,11-14,22,27H,9-10H2,1-2H3,(H3,25,26)(H,28,29)/t22-/m0/s1

InChIKey:

DARQQJKHXPXSRO-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)C1c2cc(ccc2CCN1)NC(=O)c3ccc4cc(ccc4c3)C(=N)N
ACDLabs 10.04	O=C(c2cc1ccc(C(=[N@H])N)cc1cc2)Nc3ccc4c(c3)C(NCC4)C(C)C
CACTVS 3.341	CC(C)[CH]1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
CACTVS 3.341	CC(C)[C@@H]1NCCc2ccc(NC(=O)c3ccc4cc(ccc4c3)C(N)=N)cc12
OpenEye OEToolkits 1.5.0	CC(C)[C@H]1c2cc(ccc2CCN1)NC(=O)c3ccc4cc(ccc4c3)C(=N)N

Name:

6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE;
6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE

DrugBank:

DB02705

ZINC:

ZINC000026974275

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).