Chemical Components in the PDB

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VB7 : Summary

Code

VB7

One-letter code

X

Molecule name

{(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate

Systematic names

ProgramVersionName
ACDLabs 12.01 {(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate
OpenEye OEToolkits 2.0.7 [(1~{R},2~{S},4~{R})-4-[[5-[4-[(1~{R})-3,4-dihydro-1~{H}-isochromen-1-yl]thiophen-2-yl]carbonylpyrimidin-4-yl]amino]-2-oxidanyl-cyclopentyl]methyl sulfamate

Formula

C24 H26 N4 O6 S2

Formal charge

0

Molecular weight

530.616 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O
SMILES CACTVS 3.385 N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)Nc2ncncc2C(=O)c3scc(c3)[CH]4OCCc5ccccc45
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCOC2c3cc(sc3)C(=O)c4cncnc4NC5CC(C(C5)O)COS(=O)(=O)N
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2ncncc2C(=O)c3scc(c3)[C@@H]4OCCc5ccccc45
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCO[C@H]2c3cc(sc3)C(=O)c4cncnc4N[C@@H]5C[C@@H]([C@H](C5)O)COS(=O)(=O)N

IUPAC InChI

InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1

IUPAC InChI key

HKKCQZRJLCIYQD-NPDZVAPOSA-N
VB7

wwPDB Information

Atom count

62 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-07-22

Last modified at

2021-03-19

Status

Released

Obsoleted

Not Assigned