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PDB Info pages Status search Chemie search: 35294 results BIRD

R7M

R7M
Name:	(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one
Formula:	C12 H9 F5 O4
SMILES:	C2(CC(=O)c1c(cc(cc1)OC)O2)(C(F)(F)C(F)(F)F)O
InChi:	InChI=1S/C12H9F5O4/c1-20-6-2-3-7-8(18)5-10(19,21-9(7)4-6)11(13,14)12(15,16)17/h2-4,19H,5H2,1H3/t10-/m1/s1
Definition date:	2020-02-06
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2R)-2-hydroxy-7-methoxy-2-(pentafluoroethyl)-2,3-dihydro-4H-1-benzopyran-4-one

OCK

OCK
Name:	(3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione
Formula:	C15 H20 N2 O2
SMILES:	CCC[C]1(C)N(CC)C(=O)c2ccccc2NC1=O
InChi:	InChI=1S/C15H20N2O2/c1-4-10-15(3)14(19)16-12-9-7-6-8-11(12)13(18)17(15)5-2/h6-9H,4-5,10H2,1-3H3,(H,16,19)/t15-/m1/s1
Definition date:	2020-02-27
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(3~{R})-4-ethyl-3-methyl-3-propyl-1~{H}-1,4-benzodiazepine-2,5-dione

VB4

VB4
Name:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-tryptophan
Formula:	C19 H20 N3 O7 P
SMILES:	n1cc(c(c(c1C)O)[C@H]=NC(C(O)=O)Cc3c2ccccc2nc3)COP(O)(=O)O
InChi:	InChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m1/s1
Definition date:	2020-07-22
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-tryptophan

OD8

OD8
Name:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(me thoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol
Formula:	C27 H48 O8
SMILES:	COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]4[CH](CC[C]4(C)C[CH]12)C(C)C
InChi:	InChI=1S/C27H48O8/c1-13(2)16-8-9-27(4)10-18-15(12-33-5)6-7-17(18)14(3)21(29)25(20(16)27)35-26-24(32)23(31)22(30)19(11-28)34-26/h13-26,28-32H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19-,20-,21-,22-,23+,24-,25-,26-,27-/m1/s1
Synonyms:	16-OMe-Fusicoccin H
Definition date:	2020-02-27
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[[(1~{S},3~{R},6~{S},7~{S},8~{R},9~{R},10~{R},11~{R},14~{S})-14-(methoxymethyl)-3,10-dimethyl-9-oxidanyl-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradecanyl]oxy]oxane-3,4,5-triol

VCP

VCP
Name:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
Formula:	C19 H20 N3 O8 P
SMILES:	C(c1cnc(c(c1[C@H]=NC(CC3c2ccccc2NC3=O)C(O)=O)O)C)OP(O)(O)=O
InChi:	InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,16,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/b21-8+/t13-,16?/m0/s1
Definition date:	2020-07-28
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine

VCS

VCS
Name:	4-[(E)-({1-carboxy-2-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
Formula:	C19 H20 N3 O8 P
SMILES:	C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3c2ccccc2NC3=O)C(=O)O)[O-])C)OP(=O)(O)O
InChi:	InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/b21-8+/t13-/m0/s1
Definition date:	2020-07-29
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	4-[(E)-({1-carboxy-2-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

VE4

VE4
Name:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
Formula:	C19 H20 N3 O9 P
SMILES:	C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
InChi:	InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1
Definition date:	2020-07-31
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

RQA

RQA
Name:	5'-O-sulfocytidine
Formula:	C9 H13 N3 O8 S
SMILES:	C1(N=C(N)C=CN1C2C(O)C(C(COS(=O)(=O)O)O2)O)=O
InChi:	InChI=1S/C9H13N3O8S/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2020-02-20
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	5'-O-sulfocytidine

EV9

EV9
Name:	[(2~{R})-3-[[(2~{S})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate
Formula:	C44 H87 N2 O11 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)COC(=O)[CH](N)CCCCN)OC(=O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C44H87N2O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-42(48)53-37-40(57-43(49)33-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-56-58(51,52)55-36-39(47)35-54-44(50)41(46)31-29-30-34-45/h39-41,47H,3-38,45-46H2,1-2H3,(H,51,52)/t39-,40+,41-/m0/s1
Definition date:	2020-02-04
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	[(2~{R})-3-[[(2~{S})-3-[(2~{S})-2,6-bis(azanyl)hexanoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] hexadecanoate

RUQ

RUQ
Name:	(dicuprio-$l^{3}-sulfanyl)-sulfanyl-copper
Formula:	Cu3 H S2
SMILES:	S[Cu][S+]([Cu])[Cu]
InChi:	InChI=1S/3Cu.H2S.S/h
Definition date:	2020-10-20
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	dicupriosulfonio(sulfanyl)copper

RVV

RVV
Name:	2,4-dimethylpyridine
Formula:	C7 H9 N
SMILES:	Cc1cc(C)ncc1
InChi:	InChI=1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
Definition date:	2020-02-27
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	2,4-dimethylpyridine

K7E

K7E
Name:	sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper
Formula:	Cu4 H S2
SMILES:	S[Cu][S]([Cu])([Cu])[Cu]
InChi:	InChI=1S/4Cu.H2S.S/h
Definition date:	2019-05-01
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	sulfanyl-(tricuprio-$l^{4}-sulfanyl)copper

GWO

GWO
Name:	(2R,4R,5S)-5-azanyl-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoic acid
Formula:	C19 H23 N O3
SMILES:	N[CH](Cc1ccccc1)[CH](O)C[CH](Cc2ccccc2)C(O)=O
InChi:	InChI=1S/C19H23NO3/c20-17(12-15-9-5-2-6-10-15)18(21)13-16(19(22)23)11-14-7-3-1-4-8-14/h1-10,16-18,21H,11-13,20H2,(H,22,23)/t16-,17+,18-/m1/s1
Definition date:	2020-09-29
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	(2~{R},4~{R},5~{S})-5-azanyl-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoic acid

NXQ

NXQ
Name:	2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid
Formula:	C17 H17 F N O5 S
SMILES:	C[S-](O)c1cccc(CNC(=O)c2ccc(F)cc2OCC(O)=O)c1
InChi:	InChI=1S/C17H17FNO5S/c1-25(23)13-4-2-3-11(7-13)9-19-17(22)14-6-5-12(18)8-15(14)24-10-16(20)21/h2-8,23H,9-10H2,1H3,(H,19,22)(H,20,21)/q-1
Definition date:	2020-01-07
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	2-[5-fluoranyl-2-[[3-[methyl(oxidanyl)sulfanuidyl]phenyl]methylcarbamoyl]phenoxy]ethanoic acid

GY0

GY0
Name:	methyl 3-[(E,3R,9R)-3,9-bis(oxidanyl)dec-4-enoyl]sulfanylpropanoate
Formula:	C14 H24 O5 S
SMILES:	COC(=O)CCSC(=O)C[CH](O)C=CCCC[CH](C)O
InChi:	InChI=1S/C14H24O5S/c1-11(15)6-4-3-5-7-12(16)10-14(18)20-9-8-13(17)19-2/h5,7,11-12,15-16H,3-4,6,8-10H2,1-2H3/b7-5+/t11-,12+/m1/s1
Definition date:	2020-10-08
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	methyl 3-[(~{E},3~{R},9~{R})-3,9-bis(oxidanyl)dec-4-enoyl]sulfanylpropanoate

NY5

NY5
Name:	5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
Formula:	C11 H12 O2
SMILES:	OC(=O)c1ccc2CCCCc2c1
InChi:	InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h5-7H,1-4H2,(H,12,13)
Definition date:	2020-01-08
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

WPM

WPM
Name:	N~2~-methyl-N~2~-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)glycinamide
Formula:	C17 H19 N5 O4 S
SMILES:	C3(N(C)C=CC(NC(CN(C)S(c2cc(cc1cnnc12)C)(=O)=O)=O)=C3)=O
InChi:	InChI=1S/C17H19N5O4S/c1-11-6-12-9-18-20-17(12)14(7-11)27(25,26)22(3)10-15(23)19-13-4-5-21(2)16(24)8-13/h4-9H,10H2,1-3H3,(H,18,20)(H,19,23)
Definition date:	2020-11-04
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	N~2~-methyl-N~2~-[(5-methyl-1H-indazol-7-yl)sulfonyl]-N-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)glycinamide

NYE

NYE
Name:	3-azanylnaphthalene-2-carboxylic acid
Formula:	C11 H9 N O2
SMILES:	Nc1cc2ccccc2cc1C(O)=O
InChi:	InChI=1S/C11H9NO2/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6H,12H2,(H,13,14)
Definition date:	2020-01-09
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	3-azanylnaphthalene-2-carboxylic acid

GYF

GYF
Name:	methyl 3-sulfanylpropanoate
Formula:	C4 H8 O2 S
SMILES:	COC(=O)CCS
InChi:	InChI=1S/C4H8O2S/c1-6-4(5)2-3-7/h7H,2-3H2,1H3
Definition date:	2020-10-08
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	methyl 3-sulfanylpropanoate

S2B

S2B
Name:	3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one
Formula:	C16 H12 B2 O8
SMILES:	O[B-]1(O)OC(=O)c2cc(C=Cc3ccc4c(c3)C(=O)O[B-]4(O)O)ccc12
InChi:	InChI=1S/C16H12B2O8/c19-15-11-7-9(3-5-13(11)17(21,22)25-15)1-2-10-4-6-14-12(8-10)16(20)26-18(14,23)24/h1-8,21-24H/q-2/b2-1+
Definition date:	2019-08-20
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	3-[(~{E})-2-[7,7-bis(oxidanyl)-9-oxidanylidene-8-oxa-7-boranuidabicyclo[4.3.0]nona-1,3,5-trien-3-yl]ethenyl]-7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-9-one

W8S

W8S
Name:	(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone
Formula:	C26 H24 N4 O4
SMILES:	Cn2c(cc(c1cc(ccc1)OC)n2)Nc3cc(O)cc(c3C(=O)N4Cc5c(C4)cccc5)O
InChi:	InChI=1S/C26H24N4O4/c1-29-24(13-21(28-29)16-8-5-9-20(10-16)34-2)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-6-3-4-7-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3
Definition date:	2020-09-30
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone

W8V

W8V
Name:	(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone
Formula:	C26 H24 N4 O3
SMILES:	c3(O)cc(c(C(=O)N1Cc2c(C1)cccc2)c(c3)Nc5cc(c4c(cccc4)C)nn5C)O
InChi:	InChI=1S/C26H24N4O3/c1-16-7-3-6-10-20(16)21-13-24(29(2)28-21)27-22-11-19(31)12-23(32)25(22)26(33)30-14-17-8-4-5-9-18(17)15-30/h3-13,27,31-32H,14-15H2,1-2H3
Definition date:	2020-09-30
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone

W8Y

W8Y
Name:	(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone
Formula:	C24 H21 N5 O3
SMILES:	c1(cc(cc(c1C(=O)N2Cc3c(C2)cccn3)Nc5cc(c4ccccc4)nn5C)O)O
InChi:	InChI=1S/C24H21N5O3/c1-28-22(12-18(27-28)15-6-3-2-4-7-15)26-19-10-17(30)11-21(31)23(19)24(32)29-13-16-8-5-9-25-20(16)14-29/h2-12,26,30-31H,13-14H2,1H3
Definition date:	2020-09-30
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone

NZW

NZW
Name:	~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide
Formula:	C26 H28 N4 O4
SMILES:	COc1ccc(cc1)[CH](C)NC(=O)[CH]2CCCN2C(=O)CNC(=O)c3ccc4ccccc4n3
InChi:	InChI=1S/C26H28N4O4/c1-17(18-9-12-20(34-2)13-10-18)28-26(33)23-8-5-15-30(23)24(31)16-27-25(32)22-14-11-19-6-3-4-7-21(19)29-22/h3-4,6-7,9-14,17,23H,5,8,15-16H2,1-2H3,(H,27,32)(H,28,33)/t17-,23-/m0/s1
Definition date:	2020-01-13
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	~{N}-[2-[(2~{S})-2-[[(1~{S})-1-(4-methoxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-2-oxidanylidene-ethyl]quinoline-2-carboxamide

O08

O08
Name:	~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide
Formula:	C26 H26 Cl F N4 O5
SMILES:	COc1ccc([CH](C)NC(=O)[CH]2C[CH](O)CN2C(=O)CNC(=O)c3ccc4cc(F)ccc4n3)c(Cl)c1
InChi:	InChI=1S/C26H26ClFN4O5/c1-14(19-6-5-18(37-2)11-20(19)27)30-26(36)23-10-17(33)13-32(23)24(34)12-29-25(35)22-7-3-15-9-16(28)4-8-21(15)31-22/h3-9,11,14,17,23,33H,10,12-13H2,1-2H3,(H,29,35)(H,30,36)/t14-,17+,23-/m0/s1
Definition date:	2020-01-13
Last modified:	2021-01-22
Release date:	2021-01-27
Identifier:	~{N}-[2-[(2~{S},4~{R})-2-[[(1~{S})-1-(2-chloranyl-4-methoxy-phenyl)ethyl]carbamoyl]-4-oxidanyl-pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-6-fluoranyl-quinoline-2-carboxamide

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