BioLiP

PDB

BioLiP

PDB CCD ID:

XMC

Number of entries in BioLiP:

Chemical formula:

C30 H34 Cl N5 O5 S

InChI:

InChI=1S/C30H34ClN5O5S/c31-25-3-1-24-18-27(4-2-23(24)17-25)42(39,40)35-20-28(30(38)34-13-15-41-16-14-34)36(29(37)21-35)19-22-7-11-33(12-8-22)26-5-9-32-10-6-26/h1-6,9-10,17-18,22,28H,7-8,11-16,19-21H2/t28-/m1/s1

InChIKey:

CJERKHNRUGRCIY-MUUNZHRXSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6
CACTVS 3.341	Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[CH](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@]3C[C@@H](N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6
ACDLabs 10.04	O=C(N1CCOCC1)C4N(C(=O)CN(S(=O)(=O)c3cc2ccc(Cl)cc2cc3)C4)CC6CCN(c5ccncc5)CC6
OpenEye OEToolkits 1.5.0	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CC(N(C(=O)C3)CC4CCN(CC4)c5ccncc5)C(=O)N6CCOCC6

Name:

4-[[4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-6-OXO-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]-2-PIPERAZINYL]CARBONYL]MORPHOLINE

ZINC:

ZINC000029043452

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).