BioLiP

PDB

BioLiP

PDB CCD ID:

ZJN

Number of entries in BioLiP:

Chemical formula:

C27 H29 N5 O4

InChI:

InChI=1S/C27H29N5O4/c33-25(28-29-27(35)31-14-12-30(13-15-31)26(34)24-11-6-16-36-24)23-17-21-9-4-5-10-22(21)19-32(23)18-20-7-2-1-3-8-20/h1-11,16,23H,12-15,17-19H2,(H,28,33)(H,29,35)/t23-/m0/s1

InChIKey:

ZZFWUIHEKSLIOC-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(NNC(=O)N1CCN(CC1)C(=O)c2occc2)[CH]3Cc4ccccc4CN3Cc5ccccc5
ACDLabs 12.01	O=C(N1CCN(CC1)C(=O)NNC(=O)C1Cc2ccccc2CN1Cc1ccccc1)c1ccco1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2Cc3ccccc3C[C@H]2C(=O)NNC(=O)N4CCN(CC4)C(=O)c5ccco5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CN2Cc3ccccc3CC2C(=O)NNC(=O)N4CCN(CC4)C(=O)c5ccco5
CACTVS 3.385	O=C(NNC(=O)N1CCN(CC1)C(=O)c2occc2)[C@@H]3Cc4ccccc4CN3Cc5ccccc5

Name:

(3S)-2-benzyl-N'-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carbohydrazide

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).