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JV9
JV9
Name:7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one
Formula:C17 H19 N5 O2
SMILES:CNc1nc2CCCc2c(n1)N1CC(=O)Nc2cc(ccc21)OC
InChi:InChI=1S/C17H19N5O2/c1-18-17-20-12-5-3-4-11(12)16(21-17)22-9-15(23)19-13-8-10(24-2)6-7-14(13)22/h6-8H,3-5,9H2,1-2H3,(H,19,23)(H,18,20,21)
Definition date:2022-02-02
Last modified:2023-04-07
Release date:2023-04-12
Identifier:7-methoxy-4-[2-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3,4-dihydroquinoxalin-2(1H)-one
JVR
JVR
Name:4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
Formula:C19 H21 N5 O2
SMILES:COc1ccc2c(NC(=O)CN2c2nc(NC3CC3)nc3CCCc32)c1
InChi:InChI=1S/C19H21N5O2/c1-26-12-7-8-16-15(9-12)21-17(25)10-24(16)18-13-3-2-4-14(13)22-19(23-18)20-11-5-6-11/h7-9,11H,2-6,10H2,1H3,(H,21,25)(H,20,22,23)
Definition date:2022-02-02
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4-[2-(cyclopropylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
M2R
M2R
Name:[(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
Formula:C44 H81 N O8 P
SMILES:C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChi:InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/p+1/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1
Definition date:2022-03-11
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(4S,7R,13Z,16Z,19Z,22Z)-7-[(hexadecanoyloxy)methyl]-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-3,5,8-trioxa-4lambda~5~-phosphaoctacosa-13,16,19,22-tetraen-1-aminium
O7F
O7F
Name:4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
Formula:C16 H19 N3 O6 S2
SMILES:O=S(=O)(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1cc(N)ccc1
InChi:InChI=1S/C16H19N3O6S2/c17-12-2-1-3-13(10-12)26(22,23)18-6-8-19(9-7-18)27(24,25)14-4-5-15(20)16(21)11-14/h1-5,10-11,20-21H,6-9,17H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4-[4-(3-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
O7L
O7L
Name:5-ethanoylthiophene-2-carbonitrile
Formula:C7 H5 N O S
SMILES:CC(=O)c1sc(cc1)C#N
InChi:InChI=1S/C7H5NOS/c1-5(9)7-3-2-6(4-8)10-7/h2-3H,1H3
Definition date:2023-01-26
Last modified:2023-04-07
Release date:2023-04-12
Identifier:5-ethanoylthiophene-2-carbonitrile
O7R
O7R
Name:1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
Formula:C10 H10 O2
SMILES:CC(=O)c1ccc2OCCc2c1
InChi:InChI=1S/C10H10O2/c1-7(11)8-2-3-10-9(6-8)4-5-12-10/h2-3,6H,4-5H2,1H3
Definition date:2023-01-26
Last modified:2023-04-07
Release date:2023-04-12
Identifier:1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
O7X
O7X
Name:(1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
Formula:C25 H21 N O9 S2
SMILES:O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1
InChi:InChI=1S/C25H21NO9S2/c27-17-2-1-3-19(11-17)36(32,33)18-7-4-15(5-8-18)14-26-37(34,35)25-13-24(31)23(30)12-20(25)16-6-9-21(28)22(29)10-16/h1-13,26-31H,14H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(1P)-3',4,4',5-tetrahydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
O88
O88
Name:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide
Formula:C19 H17 N O8 S2
SMILES:Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1
InChi:InChI=1S/C19H17NO8S2/c21-16-7-5-14(9-18(16)23)29(25,26)13-3-1-12(2-4-13)11-20-30(27,28)15-6-8-17(22)19(24)10-15/h1-10,20-24H,11H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3,4-dihydroxybenzene-1-sulfonamide
O8C
O8C
Name:4-methoxybenzenecarbonitrile
Formula:C8 H7 N O
SMILES:COc1ccc(cc1)C#N
InChi:InChI=1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
Definition date:2023-01-26
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4-methoxybenzenecarbonitrile
O8F
O8F
Name:(1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
Formula:C25 H21 N O10 S2
SMILES:O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1c1ccc(O)c(O)c1
InChi:InChI=1S/C25H21NO10S2/c27-19-7-3-15(9-21(19)29)18-11-23(31)24(32)12-25(18)38(35,36)26-13-14-1-4-16(5-2-14)37(33,34)17-6-8-20(28)22(30)10-17/h1-12,26-32H,13H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(1P)-N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-3',4,4',5-tetrahydroxy[1,1'-biphenyl]-2-sulfonamide
O8O
O8O
Name:(10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
Formula:C25 H19 N O10 S2
SMILES:Oc1cc(ccc1O)S(=O)(=O)c1ccc(cc1)CN1c2cc(O)c(O)cc2c2cc(O)c(O)cc2S1(=O)=O
InChi:InChI=1S/C25H19NO10S2/c27-19-6-5-15(7-20(19)28)37(33,34)14-3-1-13(2-4-14)12-26-18-10-23(31)21(29)8-16(18)17-9-22(30)24(32)11-25(17)38(26,35)36/h1-11,27-32H,12H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(10aP)-6-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-2,3,8,9-tetrahydroxy-5lambda~6~-dibenzo[c,e][1,2]thiazine-5,5(6H)-dione
O8U
O8U
Name:4-methoxyaniline
Formula:C7 H9 N O
SMILES:COc1ccc(N)cc1
InChi:InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
Definition date:2023-01-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4-methoxyaniline
O8X
O8X
Name:3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
Formula:C20 H19 N O7 S2
SMILES:Oc1ccc(cc1O)S(=O)(=O)NCCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1
InChi:InChI=1S/C20H19NO7S2/c22-15-2-1-3-17(12-15)29(25,26)16-6-4-14(5-7-16)10-11-21-30(27,28)18-8-9-19(23)20(24)13-18/h1-9,12-13,21-24H,10-11H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:3,4-dihydroxy-N-{2-[4-(3-hydroxybenzene-1-sulfonyl)phenyl]ethyl}benzene-1-sulfonamide
O99
O99
Name:3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
Formula:C19 H17 N O7 S2
SMILES:Oc1ccc(cc1O)S(=O)(=O)NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1
InChi:InChI=1S/C19H17NO7S2/c21-14-2-1-3-16(10-14)28(24,25)15-6-4-13(5-7-15)12-20-29(26,27)17-8-9-18(22)19(23)11-17/h1-11,20-23H,12H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:3,4-dihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}benzene-1-sulfonamide
O9F
O9F
Name:1-(4-methoxyphenyl)ethanone
Formula:C9 H10 O2
SMILES:COc1ccc(cc1)C(C)=O
InChi:InChI=1S/C9H10O2/c1-7(10)8-3-5-9(11-2)6-4-8/h3-6H,1-2H3
Definition date:2023-01-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:1-(4-methoxyphenyl)ethanone
O9I
O9I
Name:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
Formula:C25 H21 N O9 S2
SMILES:O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1c1ccc(O)cc1
InChi:InChI=1S/C25H21NO9S2/c27-17-5-3-16(4-6-17)20-12-23(30)24(31)13-25(20)37(34,35)26-14-15-1-7-18(8-2-15)36(32,33)19-9-10-21(28)22(29)11-19/h1-13,26-31H,14H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-4,4',5-trihydroxy[1,1'-biphenyl]-2-sulfonamide
O9R
O9R
Name:4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
Formula:C25 H21 N O8 S2
SMILES:O=S(=O)(NCc1ccc(cc1)S(=O)(=O)c1cc(O)ccc1)c1cc(O)c(O)cc1c1ccc(O)cc1
InChi:InChI=1S/C25H21NO8S2/c27-18-8-6-17(7-9-18)22-13-23(29)24(30)14-25(22)36(33,34)26-15-16-4-10-20(11-5-16)35(31,32)21-3-1-2-19(28)12-21/h1-14,26-30H,15H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4,4',5-trihydroxy-N-{[4-(3-hydroxybenzene-1-sulfonyl)phenyl]methyl}[1,1'-biphenyl]-2-sulfonamide
OA0
OA0
Name:(10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
Formula:C12 H8 O6 S
SMILES:Oc1ccc2c3cc(O)c(O)cc3S(=O)(=O)Oc2c1
InChi:InChI=1S/C12H8O6S/c13-6-1-2-7-8-4-9(14)10(15)5-12(8)19(16,17)18-11(7)3-6/h1-5,13-15H
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(10aM)-3,8,9-trihydroxy-6H-6lambda~6~-dibenzo[c,e][1,2]oxathiine-6,6-dione
OAT
OAT
Name:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
Formula:C25 H21 N O10 S2
SMILES:Oc1ccc(cc1O)S(=O)(=O)N(Cc1ccc(cc1)S(=O)(=O)c1cc(O)c(O)cc1)c1ccc(O)c(O)c1
InChi:InChI=1S/C25H21NO10S2/c27-20-8-3-16(11-23(20)30)26(38(35,36)19-7-10-22(29)25(32)13-19)14-15-1-4-17(5-2-15)37(33,34)18-6-9-21(28)24(31)12-18/h1-13,27-32H,14H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:N-{[4-(3,4-dihydroxybenzene-1-sulfonyl)phenyl]methyl}-N-(3,4-dihydroxyphenyl)-3,4-dihydroxybenzene-1-sulfonamide
OB0
OB0
Name:4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
Formula:C16 H19 N3 O6 S2
SMILES:O=S(=O)(c1cc(O)c(O)cc1)N1CCN(CC1)S(=O)(=O)c1ccc(N)cc1
InChi:InChI=1S/C16H19N3O6S2/c17-12-1-3-13(4-2-12)26(22,23)18-7-9-19(10-8-18)27(24,25)14-5-6-15(20)16(21)11-14/h1-6,11,20-21H,7-10,17H2
Definition date:2022-04-27
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4-[4-(4-aminobenzene-1-sulfonyl)piperazine-1-sulfonyl]benzene-1,2-diol
BKB
BKB
Name:5-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}-N-[5-(hydroxyamino)-5-oxopentyl]-2,3-dihydro-1H-indole-1-carboxamide
Formula:C25 H29 Cl F3 N5 O5 S
SMILES:O=S(=O)(c1cc2CCN(C(=O)NCCCCC(=O)NO)c2cc1)N1CCN(CC1)c1cc(cc(Cl)c1)C(F)(F)F
InChi:InChI=1S/C25H29ClF3N5O5S/c26-19-14-18(25(27,28)29)15-20(16-19)32-9-11-33(12-10-32)40(38,39)21-4-5-22-17(13-21)6-8-34(22)24(36)30-7-2-1-3-23(35)31-37/h4-5,13-16,37H,1-3,6-12H2,(H,30,36)(H,31,35)
Definition date:2021-11-17
Last modified:2023-04-07
Release date:2023-04-12
Identifier:5-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}-N-[5-(hydroxyamino)-5-oxopentyl]-2,3-dihydro-1H-indole-1-carboxamide
BN8
BN8
Name:6-{[(4-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}phenyl)carbamoyl]amino}-N-hydroxyhexanamide
Formula:C24 H29 Cl F3 N5 O5 S
SMILES:O=S(=O)(c1ccc(NC(=O)NCCCCCC(=O)NO)cc1)N1CCN(CC1)c1cc(cc(Cl)c1)C(F)(F)F
InChi:InChI=1S/C24H29ClF3N5O5S/c25-18-14-17(24(26,27)28)15-20(16-18)32-10-12-33(13-11-32)39(37,38)21-7-5-19(6-8-21)30-23(35)29-9-3-1-2-4-22(34)31-36/h5-8,14-16,36H,1-4,9-13H2,(H,31,34)(H2,29,30,35)
Definition date:2021-11-17
Last modified:2023-04-07
Release date:2023-04-12
Identifier:6-{[(4-{4-[3-chloro-5-(trifluoromethyl)phenyl]piperazine-1-sulfonyl}phenyl)carbamoyl]amino}-N-hydroxyhexanamide
F4I
F4I
Name:(2~{S})-2-[[(2~{S})-2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxypropanoyl]amino]pentanedioic acid
Formula:C24 H29 N4 O15 P
SMILES:O=C(O)C(CCC(=O)O)NC(=O)C(C)OP(=O)(O)OCC(O)C(O)C(O)CN1C=2NC(=O)NC(=O)C=2C=C2C=CC(=O)C=C21
InChi:InChI=1S/C24H29N4O15P/c1-10(21(35)25-14(23(37)38)4-5-18(32)33)43-44(40,41)42-9-17(31)19(34)16(30)8-28-15-7-12(29)3-2-11(15)6-13-20(28)26-24(39)27-22(13)36/h2-3,6-7,10,14,16-17,19,30-31,34H,4-5,8-9H2,1H3,(H,25,35)(H,32,33)(H,37,38)(H,40,41)(H2,26,27,36,39)/t10-,14-,16-,17+,19-/m0/s1
Synonyms:Coeznyme F420-1
Definition date:2020-02-19
Last modified:2023-04-07
Release date:2023-04-12
Identifier:(2S)-2-[(2S)-2-{[(R)-hydroxy({(2R,3S,4S)-2,3,4-trihydroxy-5-[(5aP)-2,4,8-trioxo-1,3,4,8-tetrahydropyrimido[4,5-b]quinolin-10(2H)-yl]pentyl}oxy)phosphoryl]oxy}propanamido]pentanedioic acid (non-preferred name)
AI4
AI4
Name:4-[1-[3-[4-[(4-fluoranyl-2-methyl-1H-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide
Formula:C33 H34 F N5 O4
SMILES:COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN5CCC(CC5)c6ccc(cc6)C(N)=O
InChi:InChI=1S/C33H34FN5O4/c1-20-16-24-26(38-20)8-9-28(31(24)34)43-33-25-17-29(41-2)30(18-27(25)36-19-37-33)42-15-3-12-39-13-10-22(11-14-39)21-4-6-23(7-5-21)32(35)40/h4-9,16-19,22,38H,3,10-15H2,1-2H3,(H2,35,40)
Definition date:2022-03-16
Last modified:2023-04-07
Release date:2023-04-12
Identifier:4-[1-[3-[4-[(4-fluoranyl-2-methyl-1~{H}-indol-5-yl)oxy]-6-methoxy-quinazolin-7-yl]oxypropyl]piperidin-4-yl]benzamide
KUN
KUN
Name:(E,4S)-4-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1H-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pent-2-enedioic acid
Formula:C17 H18 F N7 O7
SMILES:NC1=NC(=O)C(=C(N)N1)CC(=O)Nc2cnc(c(F)c2)C(=O)N[CH](CCC(O)=O)C(O)=O
InChi:InChI=1S/C17H18FN7O7/c18-8-3-6(22-10(26)4-7-13(19)24-17(20)25-14(7)29)5-21-12(8)15(30)23-9(16(31)32)1-2-11(27)28/h3,5,9H,1-2,4H2,(H,22,26)(H,23,30)(H,27,28)(H,31,32)(H5,19,20,24,25,29)/t9-/m0/s1
Synonyms:TH9619
Definition date:2019-06-27
Last modified:2023-04-04
Release date:2021-07-07
Identifier:(2~{S})-2-[[5-[2-[2,6-bis(azanyl)-4-oxidanylidene-1~{H}-pyrimidin-5-yl]ethanoylamino]-3-fluoranyl-pyridin-2-yl]carbonylamino]pentanedioic acid

226262

PDB entries from 2024-10-16

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