BioLiP

PDB

BioLiP

PDB CCD ID:

N4S

Number of entries in BioLiP:

Chemical formula:

C19 H37 N6 O7 P

InChI:

InChI=1S/C19H37N6O7P/c20-6-3-9-21-7-1-2-8-22-10-4-11-23-17-5-12-25(19(27)24-17)18-13-15(26)16(32-18)14-31-33(28,29)30/h5,12,15-16,18,21-22,26H,1-4,6-11,13-14,20H2,(H,23,24,27)(H2,28,29,30)/t15-,16+,18+/m0/s1

InChIKey:

BLNZPBQNKBWMDS-LZLYRXPVSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=P(O)(O)OCC2OC(N1C(=O)N=C(NCCCNCCCCNCCCN)C=C1)CC2O
OpenEye OEToolkits 1.7.6	C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)NCCCNCCCCNCCCN)COP(=O)(O)O)O
CACTVS 3.385	NCCCNCCCCNCCCNC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.7.6	C1C(C(OC1N2C=CC(=NC2=O)NCCCNCCCCNCCCN)COP(=O)(O)O)O
CACTVS 3.385	NCCCNCCCCNCCCNC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2

Name:

N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-2'-deoxycytidine 5'-(dihydrogen phosphate)

ZINC:

ZINC000098209206

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).