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VMD
VMD
Name:4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide
Formula:C20 H32 N6 O5 S
SMILES:C[CH]1OC(C)(C)O[CH]1[CH](O)CNCCCn2cc(CNc3ccc(cc3)[S](N)(=O)=O)nn2
InChi:InChI=1S/C20H32N6O5S/c1-14-19(31-20(2,3)30-14)18(27)12-22-9-4-10-26-13-16(24-25-26)11-23-15-5-7-17(8-6-15)32(21,28)29/h5-8,13-14,18-19,22-23,27H,4,9-12H2,1-3H3,(H2,21,28,29)/t14-,18-,19-/m1/s1
Definition date:2023-03-20
Last modified:2024-03-22
Release date:2024-03-27
Identifier:4-[[1-[3-[[(2~{R})-2-oxidanyl-2-[(4~{S},5~{R})-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]amino]propyl]-1,2,3-triazol-4-yl]methylamino]benzenesulfonamide
VN9
VN9
Name:3,4-dihydro-1~{H}-quinolin-2-one
Formula:C9 H9 N O
SMILES:O=C1CCc2ccccc2N1
InChi:InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
Definition date:2023-03-20
Last modified:2024-03-22
Release date:2024-03-27
Identifier:3,4-dihydro-1~{H}-quinolin-2-one
VNE
VNE
Name:(3-methoxyphenyl)-pyrrol-1-yl-methanone
Formula:C12 H11 N O2
SMILES:COc1cccc(c1)C(=O)n2cccc2
InChi:InChI=1S/C12H11NO2/c1-15-11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h2-9H,1H3
Definition date:2023-03-20
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(3-methoxyphenyl)-pyrrol-1-yl-methanone
VNO
VNO
Name:1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea
Formula:C8 H18 N2 O3 S
SMILES:CC[S](=O)(=O)CCN(C)C(=O)N(C)C
InChi:InChI=1S/C8H18N2O3S/c1-5-14(12,13)7-6-10(4)8(11)9(2)3/h5-7H2,1-4H3
Definition date:2023-03-20
Last modified:2024-03-22
Release date:2024-03-27
Identifier:1-(2-ethylsulfonylethyl)-1,3,3-trimethyl-urea
VNV
VNV
Name:3-phenyl-1,2-oxazol-5-amine
Formula:C9 H8 N2 O
SMILES:Nc1onc(c1)c2ccccc2
InChi:InChI=1S/C9H8N2O/c10-9-6-8(11-12-9)7-4-2-1-3-5-7/h1-6H,10H2
Definition date:2023-03-20
Last modified:2024-03-22
Release date:2024-03-27
Identifier:3-phenyl-1,2-oxazol-5-amine
BJU
BJU
Name:N-tetradecanoylglycine
Formula:C16 H31 N O3
SMILES:C(CCCC(=O)NCC(O)=O)CCCCCCCCC
InChi:InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)
Definition date:2019-02-07
Last modified:2024-03-22
Release date:2024-03-27
Identifier:N-tetradecanoylglycine
W6F
W6F
Name:2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
Formula:C39 H51 N6 O6 S2
SMILES:O=C1NC2C(CCCCC(=O)NCCOCCOCCOCCNC(=O)C[n+]3c4ccccc4sc3/C=C3C=CN(C)c4cc(C)ccc43)SCC2N1
InChi:InChI=1S/C39H50N6O6S2/c1-27-11-12-29-28(13-16-44(2)32(29)23-27)24-37-45(31-7-3-4-8-33(31)53-37)25-36(47)41-15-18-50-20-22-51-21-19-49-17-14-40-35(46)10-6-5-9-34-38-30(26-52-34)42-39(48)43-38/h3-4,7-8,11-13,16,23-24,30,34,38H,5-6,9-10,14-15,17-22,25-26H2,1-2H3,(H3-,40,41,42,43,46,47,48)/p+1/t30-,34-,38?/m0/s1
Definition date:2023-09-25
Last modified:2024-03-22
Release date:2024-03-27
Identifier:2-[(E)-(1,7-dimethylquinolin-4(1H)-ylidene)methyl]-3-{2,16-dioxo-20-[(3aR,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-6,9,12-trioxa-3,15-diazaicosan-1-yl}-1,3-benzothiazol-3-ium
W8U
W8U
Name:(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine
Formula:C21 H20 Cl N7 O
SMILES:Clc1ncccc1Cc1nnc2cc(ccn21)c1nc(ncc1)NC1CCOCC1
InChi:InChI=1S/C21H20ClN7O/c22-20-15(2-1-7-23-20)13-19-28-27-18-12-14(4-9-29(18)19)17-3-8-24-21(26-17)25-16-5-10-30-11-6-16/h1-4,7-9,12,16H,5-6,10-11,13H2,(H,24,25,26)
Definition date:2023-09-27
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(4M)-4-{(4S)-3-[(2-chloropyridin-3-yl)methyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(oxan-4-yl)pyrimidin-2-amine
WAL
WAL
Name:(4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
Formula:C19 H22 N8
SMILES:Cn1nccc1Nc1nccc(n1)c1cc2nnc(CC(C)CC)n2cc1
InChi:InChI=1S/C19H22N8/c1-4-13(2)11-17-24-25-18-12-14(7-10-27(17)18)15-5-8-20-19(22-15)23-16-6-9-21-26(16)3/h5-10,12-13H,4,11H2,1-3H3,(H,20,22,23)/t13-/m0/s1
Definition date:2023-09-28
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(4M)-4-{(4R)-3-[(2S)-2-methylbutyl][1,2,4]triazolo[4,3-a]pyridin-7-yl}-N-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
WEH
WEH
Name:L-Homoglutamine
Formula:C6 H12 N2 O3
SMILES:N[CH](CCCC(N)=O)C(O)=O
InChi:InChI=1S/C6H12N2O3/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H2,8,9)(H,10,11)/t4-/m1/s1
Synonyms:(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid
Definition date:2023-10-03
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(2~{S})-2,6-bis(azanyl)-6-oxidanylidene-hexanoic acid
WET
WET
Name:L-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Formula:C10 H11 N O3
SMILES:OC(=O)[CH]1Cc2ccc(O)cc2CN1
InChi:InChI=1S/C10H11NO3/c12-8-2-1-6-4-9(10(13)14)11-5-7(6)3-8/h1-3,9,11-12H,4-5H2,(H,13,14)/t9-/m0/s1
Synonyms:(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Definition date:2023-10-03
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(3~{S})-7-oxidanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
WFZ
WFZ
Name:2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
Formula:C16 H12 N4 O4 S2
SMILES:COC(=O)c1csc(n1)c2ccc(C(O)=O)c(n2)c3csc(n3)C(N)=C
InChi:InChI=1S/C16H12N4O4S2/c1-7(17)13-19-10(5-25-13)12-8(15(21)22)3-4-9(18-12)14-20-11(6-26-14)16(23)24-2/h3-6H,1,17H2,2H3,(H,21,22)
Definition date:2023-10-03
Last modified:2024-03-22
Release date:2024-03-27
Identifier:2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
WGB
WGB
Name:(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid
Formula:C10 H13 N2 O4
SMILES:CN[CH](Cc1ccc(cc1)[N-](O)=O)C(O)=O
InChi:InChI=1S/C10H13N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16)/q-1/t9-/m0/s1
Definition date:2023-10-03
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)azanuidyl]phenyl]propanoic acid
HTU
HTU
Name:4-sulfanylphenol
Formula:C6 H6 O S
SMILES:Oc1ccc(S)cc1
InChi:InChI=1S/C6H6OS/c7-5-1-3-6(8)4-2-5/h1-4,7-8H
Definition date:2012-02-17
Last modified:2024-03-22
Release date:2024-03-27
Identifier:4-sulfanylphenol
6IW
6IW
Name:(2S,4S)-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid
Formula:C6 H11 N O3
SMILES:CN1C[CH](O)C[CH]1C(O)=O
InChi:InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1
Definition date:2023-02-16
Last modified:2024-03-22
Release date:2024-03-27
Identifier:(2~{S},4~{S})-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid
BGM
BGM
Name:8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
Formula:C10 H13 Br N5 O7 P
SMILES:O=P(O)(O)OCC1OC(CC1O)n1c(Br)nc2c1N=C(N)NC2=O
InChi:InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1
Definition date:2002-11-21
Last modified:2024-03-21
Identifier:8-bromo-2'-deoxyguanosine 5'-(dihydrogen phosphate)
IRE
IRE
Name:Gefitinib
Formula:C22 H24 Cl F N4 O3
SMILES:Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1
InChi:InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
Definition date:2006-05-25
Last modified:2024-03-19
Identifier:N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
M9W
M9W
Name:Enmetazobactam derived trans-enamine adduct
Formula:C11 H17 N4 O6 S
SMILES:C[n+]1ccn(C[C](C)([CH](NC=CC(O)=O)C(O)=O)[S](O)=O)n1
InChi:InChI=1S/C11H16N4O6S/c1-11(22(20)21,7-15-6-5-14(2)13-15)9(10(18)19)12-4-3-8(16)17/h3-6,9,12H,7H2,1-2H3,(H2-,16,17,18,19,20,21)/p+1/b4-3+/t9-,11-/m0/s1
Synonyms:(2S,3S)-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(E)-3-oxidanylideneprop-1-enyl]amino]-3-sulfino-butanoic acid
Definition date:2019-10-10
Last modified:2024-03-19
Release date:2020-11-18
Identifier:(2~{S},3~{S})-3-methyl-4-(3-methyl-1,2,3-triazol-3-ium-1-yl)-2-[[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]-3-sulfino-butanoic acid
OH9
OH9
Name:beta-methyl-adenosine diphosphate
Formula:C11 H17 N5 O10 P2
SMILES:CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C11H17N5O10P2/c1-23-27(19,20)26-28(21,22)24-2-5-7(17)8(18)11(25-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H,19,20)(H,21,22)(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
Synonyms:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] methyl hydrogen phosphate
Definition date:2022-09-07
Last modified:2024-03-15
Release date:2024-03-20
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] methyl hydrogen phosphate
OHR
OHR
Name:2'-deoxyadenosine 5'-diphosphoribose
Formula:C15 H23 N5 O13 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)O3
InChi:InChI=1S/C15H23N5O13P2/c16-13-10-14(18-4-17-13)20(5-19-10)9-1-6(21)7(31-9)2-29-34(25,26)33-35(27,28)30-3-8-11(22)12(23)15(24)32-8/h4-9,11-12,15,21-24H,1-3H2,(H,25,26)(H,27,28)(H2,16,17,18)/t6-,7+,8+,9+,11+,12+,15-/m0/s1
Synonyms:[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Definition date:2022-09-07
Last modified:2024-03-15
Release date:2024-03-20
Identifier:[[(2~{R},3~{S},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
OI3
OI3
Name:2'-deoxyadenosine 5'-fluoro-diphosphoribose
Formula:C15 H22 F N5 O13 P2
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3F
InChi:InChI=1S/C15H22FN5O13P2/c16-7-9(22)5(32-14(7)21-4-20-8-12(17)18-3-19-13(8)21)1-30-35(26,27)34-36(28,29)31-2-6-10(23)11(24)15(25)33-6/h3-7,9-11,14-15,22-25H,1-2H2,(H,26,27)(H,28,29)(H2,17,18,19)/t5-,6-,7-,9-,10-,11-,14-,15-/m1/s1
Synonyms:[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Definition date:2022-09-07
Last modified:2024-03-15
Release date:2024-03-20
Identifier:[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
OI6
OI6
Name:8-bromoadenosine 5'-diphosphoribose
Formula:C15 H22 Br N5 O14 P2
SMILES:Nc1ncnc2n([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O)c(Br)nc12
InChi:InChI=1S/C15H22BrN5O14P2/c16-15-20-6-11(17)18-3-19-12(6)21(15)13-9(24)7(22)4(33-13)1-31-36(27,28)35-37(29,30)32-2-5-8(23)10(25)14(26)34-5/h3-5,7-10,13-14,22-26H,1-2H2,(H,27,28)(H,29,30)(H2,17,18,19)/t4-,5-,7-,8-,9-,10-,13-,14-/m1/s1
Synonyms:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
Definition date:2022-09-07
Last modified:2024-03-15
Release date:2024-03-20
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate
OIG
OIG
Name:beta-ethyl-adenosine diphosphate
Formula:C12 H19 N5 O10 P2
SMILES:CCO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C12H19N5O10P2/c1-2-24-28(20,21)27-29(22,23)25-3-6-8(18)9(19)12(26-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,20,21)(H,22,23)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
Synonyms:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethyl hydrogen phosphate
Definition date:2022-09-07
Last modified:2024-03-15
Release date:2024-03-20
Identifier:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] ethyl hydrogen phosphate
X1W
X1W
Name:N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:C27 H32 N6 O
SMILES:CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]4OCc5ccccc5)nc12
InChi:InChI=1S/C27H32N6O/c1-19(2)22-15-30-33-26(29-14-20-9-5-3-6-10-20)13-25(32-27(22)33)31-23-16-28-17-24(23)34-18-21-11-7-4-8-12-21/h3-13,15,19,23-24,28-29H,14,16-18H2,1-2H3,(H,31,32)/t23-,24+/m0/s1
Definition date:2023-05-30
Last modified:2024-03-15
Release date:2024-03-20
Identifier:~{N}5-[(3~{S},4~{R})-4-phenylmethoxypyrrolidin-3-yl]-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
X2H
X2H
Name:~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
Formula:C22 H32 N6
SMILES:CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChi:InChI=1S/C22H32N6/c1-17(2)19-16-26-28-21(25-15-18-10-6-5-7-11-18)14-20(27-22(19)28)24-13-9-4-3-8-12-23/h5-7,10-11,14,16-17,25H,3-4,8-9,12-13,15,23H2,1-2H3,(H,24,27)
Definition date:2023-05-31
Last modified:2024-03-15
Release date:2024-03-20
Identifier:~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

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PDB entries from 2024-05-15

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