Chemical Components in the PDB

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QLM : Summary

Code

QLM

One-letter code

X

Molecule name

methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
OpenEye OEToolkits 2.0.6 methyl (9~{R},14~{S})-14-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.0^{2,7}]octadeca-1(17),2,4,6,15-pentaene-9-carboxylate

Formula

C29 H30 Cl N9 O5

Formal charge

0

Molecular weight

620.059 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 [C@H](=CC(=O)NC2CCCCC(Nc1c(ccc(NC(OC)=O)c1)c3cnc2n3)C(=O)OC)c4cc(Cl)ccc4n5nnnc5
SMILES CACTVS 3.385 COC(=O)Nc1ccc2c(N[CH](CCCC[CH](NC(=O)C=Cc3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(=O)OC)c1
SMILES OpenEye OEToolkits 2.0.6 COC(=O)C1CCCCC(c2[nH]c(cn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)C=Cc4cc(ccc4n5cnnn5)Cl
Canonical SMILES CACTVS 3.385 COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(=O)OC)c1
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)[C@H]1CCCC[C@@H](c2[nH]c(cn2)-c3ccc(cc3N1)NC(=O)OC)NC(=O)/C=C/c4cc(ccc4n5cnnn5)Cl

IUPAC InChI

InChI=1S/C29H30ClN9O5/c1-43-28(41)22-6-4-3-5-21(35-26(40)12-7-17-13-18(30)8-11-25(17)39-16-32-37-38-39)27-31-15-24(36-27)20-10-9-19(14-23(20)34-22)33-29(42)44-2/h7-16,21-22,34H,3-6H2,1-2H3,(H,31,36)(H,33,42)(H,35,40)/b12-7+/t21-,22+/m0/s1

IUPAC InChI key

IMAMZDHZESKXTJ-VFPWRSFOSA-N
QLM

wwPDB Information

Atom count

74 (44 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-11-15

Last modified at

2020-01-24

Status

Released

Obsoleted

Not Assigned