Structural Complex
Chemical ID: VB7
IUPAC 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
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1cc([C@@H]2OCCc3ccccc32)cs1)c1cncnc1NC1CCCC1
InChI: InChI=1S/C23H23N3O2S/c27-21(19-12-24-14-25-23(19)26-17-6-2-3-7-17)20-11-16(13-29-20)22-18-8-4-1-5-15(18)9-10-28-22/h1,4-5,8,11-14,17,22H,2-3,6-7,9-10H2,(H,24,25,26)/t22-/m0/s1
InChI Key: FRIKVKMXMGOAHN-QFIPXVFZSA-N
Physiochemical Descriptor:
Formula: C24 H26 N4 O6 S2
Molecular weight: 530.616
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 3
Rotatable Bonds: 10
Heavy Atoms: 36
Systematic name
Program Version Descriptor
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
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O
InChI InChI 1.03 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
InChIKey InChI 1.03 HKKCQZRJLCIYQD-NPDZVAPOSA-N
SMILES_CANONICAL CACTVS 3.385 N[S](=O)(=O)OC[C@H]1C[C@H](C[C@@H]1O)Nc2ncncc2C(=O)c3scc(c3)[C@@H]4OCCc5ccccc45
SMILES CACTVS 3.385 N[S](=O)(=O)OC[CH]1C[CH](C[CH]1O)Nc2ncncc2C(=O)c3scc(c3)[CH]4OCCc5ccccc45
SMILES_CANONICAL 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
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CCOC2c3cc(sc3)C(=O)c4cncnc4NC5CC(C(C5)O)COS(=O)(=O)N
Chemical Database Mapping
Database Reference ID
PubChem 118647739
SureChEMBL SCHEMBL17421475
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