BioLiP

PDB

BioLiP

PDB CCD ID:

RS4

Number of entries in BioLiP:

Chemical formula:

C22 H20 N2 O5

InChI:

InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1

InChIKey:

FJHBVJOVLFPMQE-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C@@](O)(CC)C(=O)OC4
OpenEye OEToolkits 2.0.7	CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)C5(CC)O)O
ACDLabs 12.01	c32c(CC)c1c(ccc(c1)O)nc2C=4N(C3)C(C5=C(C=4)C(C(OC5)=O)(CC)O)=O
CACTVS 3.385	CCc1c2CN3C(=O)C4=C(C=C3c2nc5ccc(O)cc15)[C](O)(CC)C(=O)OC4
OpenEye OEToolkits 2.0.7	CCc1c2cc(ccc2nc3c1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)O

Name:

7-ethyl-10-hydroxycamptothecin;
(4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

ChEMBL:

CHEMBL837

DrugBank:

DB05482

ZINC:

ZINC000004099013

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).