BioLiP

PDB

BioLiP

PDB CCD ID:

QUM

Number of entries in BioLiP:

Chemical formula:

C23 H28 Cl3 N3 O

InChI:

InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)/t16-/m0/s1

InChIKey:

UKOBAUFLOGFCMV-INIZCTEOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COc1ccc2Nc3cc(Cl)ccc3C(=N[C@@H](C)CCCN(CCCl)CCCl)c2c1
OpenEye OEToolkits 1.5.0	CC(CCCN(CCCl)CCCl)N=C1c2ccc(cc2Nc3c1cc(cc3)OC)Cl
OpenEye OEToolkits 1.5.0	C[C@@H](CCCN(CCCl)CCCl)/N=C\1/c2ccc(cc2Nc3c1cc(cc3)OC)Cl
ACDLabs 10.04	ClCCN(CCCl)CCCC(/N=C2\c1c(ccc(OC)c1)Nc3c2ccc(Cl)c3)C
CACTVS 3.341	COc1ccc2Nc3cc(Cl)ccc3C(=N[CH](C)CCCN(CCCl)CCCl)c2c1

Name:

QUINACRINE MUSTARD;
N-{(1S)-4-[BIS(2-CHLOROETHYL)AMINO]-1-METHYLBUTYL}-N-(6-CHLORO-2-METHOXY-9-ACRIDINYL)AMINE

ZINC:

ZINC000004404007

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).