BioLiP

PDB

BioLiP

PDB CCD ID:

J1Q

Number of entries in BioLiP:

Chemical formula:

C30 H39 N5 O2

InChI:

InChI=1S/C30H39N5O2/c1-4-6-16-33(17-7-5-2)30(37)27-18-22(3)35(32-27)28-15-11-10-14-26(28)29(36)34-21-24-13-9-8-12-23(24)19-25(34)20-31/h8-15,18,25H,4-7,16-17,19-21,31H2,1-3H3/t25-/m0/s1

InChIKey:

CLINUOVVDXSAST-VWLOTQADSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[CH]3CN
OpenEye OEToolkits 2.0.6	CCCCN(CCCC)C(=O)c1cc(n(n1)c2ccccc2C(=O)N3Cc4ccccc4CC3CN)C
OpenEye OEToolkits 2.0.6	CCCCN(CCCC)C(=O)c1cc(n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN)C
CACTVS 3.385	CCCCN(CCCC)C(=O)c1cc(C)n(n1)c2ccccc2C(=O)N3Cc4ccccc4C[C@H]3CN

Name:

1-[2-[[(3~{S})-3-(aminomethyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]phenyl]-~{N},~{N}-dibutyl-5-methyl-pyrazole-3-carboxamide

ChEMBL:

CHEMBL4438456

ZINC:

ZINC000138580052

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).