BioLiP

PDB

BioLiP

PDB CCD ID:

MXS

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O7 S

InChI:

InChI=1S/C16H19N3O7S/c1-16(2,27(24)25)12(14(21)22)18-13-9(8-20)6-11-7-10(4-5-19(11)13)17-15(23)26-3/h4-8,12,18H,1-3H3,(H,17,23)(H,21,22)(H,24,25)/t12-/m0/s1

InChIKey:

NSEWARQIMLZRTO-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	COC(=O)Nc1ccn2c(N[CH](C(O)=O)C(C)(C)[S](O)=O)c(C=O)cc2c1
CACTVS 3.341	COC(=O)Nc1ccn2c(N[C@@H](C(O)=O)C(C)(C)[S@@](O)=O)c(C=O)cc2c1
ACDLabs 10.04	O=C(O)C(Nc2c(cc1cc(ccn12)NC(=O)OC)C=O)C(S(=O)O)(C)C
OpenEye OEToolkits 1.5.0	CC(C)(C(C(=O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)S(=O)O
OpenEye OEToolkits 1.5.0	CC(C)([C@H](C(=O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)[S@](=O)O

Name:

(2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin-3-yl]amino]-3-methyl-3-sulfino-butanoic acid

ZINC:

ZINC000058650899

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).