BioLiP

PDB

BioLiP

PDB CCD ID:

82Z

Number of entries in BioLiP:

Chemical formula:

C27 H35 Cl N2 O7

InChI:

InChI=1S/C27H35ClN2O7/c1-15-7-6-8-22(35-4)21(32)13-23(37-27(29)34)17(3)10-16(2)20(31)14-25(33)30-19-11-18(9-15)12-24(36-5)26(19)28/h6-8,10-12,17,20,22-23,31H,9,13-14H2,1-5H3,(H2,29,34)(H,30,33)/b8-6?,15-7+,16-10+/t17-,20-,22+,23-/m0/s1

InChIKey:

ZVEKPDFJWUKDJA-RWGYLTEZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1/C=C(/[C@H](CC(=O)Nc2cc(cc(c2Cl)OC)C/C(=C/C=C/[C@H](C(=O)C[C@@H]1OC(=O)N)OC)/C)O)\C
CACTVS 3.385	CO[CH]1C=CC=C(C)Cc2cc(NC(=O)C[CH](O)C(=C[CH](C)[CH](CC1=O)OC(N)=O)C)c(Cl)c(OC)c2
CACTVS 3.385	CO[C@@H]1\C=C\C=C(/C)Cc2cc(NC(=O)C[C@H](O)\C(=C\[C@H](C)[C@H](CC1=O)OC(N)=O)C)c(Cl)c(OC)c2
OpenEye OEToolkits 2.0.7	CC1C=C(C(CC(=O)Nc2cc(cc(c2Cl)OC)CC(=CC=CC(C(=O)CC1OC(=O)N)OC)C)O)C

Name:

[(5S,6E,8S,9S,12R,13E,15E)-21-chloranyl-12,20-dimethoxy-6,8,16-trimethyl-5-oxidanyl-3,11-bis(oxidanylidene)-2-azabicyclo[16.3.1]docosa-1(21),6,13,15,18(22),19-hexaen-9-yl] carbamate

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).